######## Examples ######## The examples below were obtained using the InChI REST API on `MetaboCloud Web Portal`_. The input used (MOL/SDF file) were obtained from the `Human Metabolome DataBase (HMDB)`_. * **Caffeine** : HMDB0001847_ * **Cholesterol** : HMDB0000067_ * **D-Glucose** : HMDB0000122_ * **Vitamin E** : HMDB0001893_ .. _MetaboCloud Web Portal: https://metabocloud.mesocentre.uca.fr/ .. _Human Metabolome DataBase (HMDB): https://hmdb.ca/ .. _HMDB0001847: https://hmdb.ca/metabolites/HMDB0001847 .. _HMDB0000067: https://hmdb.ca/metabolites/HMDB0000067 .. _HMDB0001893: https://hmdb.ca/metabolites/HMDB0001893 .. _HMDB0000122: https://hmdb.ca/metabolites/HMDB0000122 .. note:: All examples describe below are using `POST` type request Generating InChI and InChI ========================== This functionality offer by this application is the **generation of InChI and InChI Key** from a ``MOL`` or a ``SDF`` of a compound. It is provided by the `/generation`_ endpoint. Here, some examples of output obtained after querying the ``/generation`` application endpoint. .. _/generation: https://metabocloud.mesocentre.uca.fr/inchi/api/swagger-ui/index.html#/InChI/generateInChIs .. tabs:: .. tab:: Caffeine .. tabs:: .. tab:: MOL in plain text | *Example of the InChI and InChI Key generation of the Caffeine from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[201 Mrv1652305201900032D 14 15 0 0 0 0 999 V2000 3.0791 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchiKey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "softwareVersion": "1.06" } .. tab:: MOL file | *Example of the InChI and InChI Key generation of the Caffeine from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001847 (Caffeine).mol] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchiKey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "softwareVersion": "1.06" } .. tab:: SDF | *Example of the InChI and InChI Key generation of the Caffeine from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001847 (Caffeine).sdf] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "inchiKey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", "softwareVersion": "1.06" } .. tab:: Cholesterol .. tabs:: .. tab:: MOL in plain text | *Example of the InChI and InChI Key generation of the Cholesterol from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007322D 32 35 0 0 0 0 999 V2000 9999.976110000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6955 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2634 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9761 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2477 9999.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchiKey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "softwareVersion": "1.06" } .. tab:: MOL file | *Example of the InChI and InChI Key generation of the Cholesterol from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000067 (Cholesterol).mol] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchiKey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "softwareVersion": "1.06" } .. tab:: SDF | *Example of the InChI and InChI Key generation of the Cholesterol from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000067 (Cholesterol).sdf] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "inchiKey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "softwareVersion": "1.06" } .. tab:: D-Glucose .. tabs:: .. tab:: MOL in plain text | *Example of the InChI and InChI Key generation of the D-Glucose from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309032023522D 12 12 0 0 1 0 999 V2000 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 5 9 1 0 0 0 0 3 1 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 1 0 0 0 3 4 1 6 0 0 0 5 11 1 1 0 0 0 6 7 1 1 0 0 0 10 8 1 6 0 0 0 11 12 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchiKey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "softwareVersion": "2.9" } .. tab:: MOL file | *Example of the InChI and InChI Key generation of the D-Glucose from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0000122 (D-Glucose).mol] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "softwareVersion": "1.06" } .. tab:: SDF | *Example of the InChI and InChI Key generation of the D-Glucose from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0000122 (D-Glucose).sdf] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1", "inchiKey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N", "softwareVersion": "1.06" } .. tab:: Vitamin E .. tabs:: .. tab:: MOL in plain text | *Example of the InChI and InChI Key generation of the Vitamin E from its* ``MOL in plain text`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molText=[ Mrv1652309272007332D 31 32 0 0 0 0 999 V2000 9966.5252 9973.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.0880 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9970.8017 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9972.2289 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9972.9422 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9973.6577 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9975.0865 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9975.7999 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9976.5132 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.9420 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.2287 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9974.3710 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9971.5155 9971.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9969.3741 9971.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9972.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.0978 9970.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9966.5252 9969.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9972.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9967.9486 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9968.6611 9971.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9967.2367 9971.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5243 9972.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9965.8118 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9966.5242 9970.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9967.2367 9971.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 25 18 1 1 0 0 0 25 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 1 27 1 0 0 0 0 22 26 1 0 0 0 0 31 23 1 0 0 0 0 M END] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchiKey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "CDK_version": "1.06" } .. tab:: MOL file | *Example of the InChI and InChI Key generation of the Vitamin E from its* ``MOL file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: molFile=[HMDB0001893 (alpha-Tocopherol).mol] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchiKey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "softwareVersion": "1.06" } .. tab:: SDF | *Example of the InChI and InChI Key generation of the Vitamin E from its* ``SDF file`` | **Request URL :** .. code-block:: https://metabocloud.mesocentre.uca.fr/inchi/generation | **Request body :** | Content-Type : ``multipart/form-data`` .. code-block:: sdf=[HMDB0001893 (alpha-Tocopherol).sdf] | **Output :** .. code-block:: json { "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "inchiKey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "softwareVersion": "1.06" }