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
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.
Example of the InChI and InChI Key generation of the Caffeine from itsMOL in plain textRequest URL :https://metabocloud.mesocentre.uca.fr/inchi/generationRequest bodyContent-Type :multipart/form-datamolText=[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 :{ "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" }Example of the InChI and InChI Key generation of the Caffeine from itsMOL fileRequest URL :https://metabocloud.mesocentre.uca.fr/inchi/generationRequest body :Content-Type :multipart/form-datamolFile=[HMDB0001847 (Caffeine).mol]Output :{ "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" }Example of the InChI and InChI Key generation of the Caffeine from itsSDF fileRequest URL :https://metabocloud.mesocentre.uca.fr/inchi/generationRequest body :Content-Type :multipart/form-datasdf=[HMDB0001847 (Caffeine).sdf]Output :{ "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" }
Example of the InChI and InChI Key generation of the Cholesterol from its
MOL in plain textRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolText=[
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 :
{
"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"
}
Example of the InChI and InChI Key generation of the Cholesterol from its
MOL fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolFile=[HMDB0000067 (Cholesterol).mol]
Output :
{
"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"
}
Example of the InChI and InChI Key generation of the Cholesterol from its
SDF fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datasdf=[HMDB0000067 (Cholesterol).sdf]
Output :
{
"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"
}
Example of the InChI and InChI Key generation of the D-Glucose from its
MOL in plain textRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolText=[
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 :
{
"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"
}
Example of the InChI and InChI Key generation of the D-Glucose from its
MOL fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolFile=[HMDB0000122 (D-Glucose).mol]
Output :
{
"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"
}
Example of the InChI and InChI Key generation of the D-Glucose from its
SDF fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datasdf=[HMDB0000122 (D-Glucose).sdf]
Output :
{
"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"
}
Example of the InChI and InChI Key generation of the Vitamin E from its
MOL in plain textRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolText=[
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 :
{
"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"
}
Example of the InChI and InChI Key generation of the Vitamin E from its
MOL fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datamolFile=[HMDB0001893 (alpha-Tocopherol).mol]
Output :
{
"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"
}
Example of the InChI and InChI Key generation of the Vitamin E from its
SDF fileRequest URL :
https://metabocloud.mesocentre.uca.fr/inchi/generation
Request body :
Content-Type :
multipart/form-datasdf=[HMDB0001893 (alpha-Tocopherol).sdf]
Output :
{
"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"
}