(Q27121934)

3-Hydroxypregnan-20-one (English)

6 October 2016

chemical formula

C₂₁H₃₄O₂

1 reference

3-Hydroxypregnan-20-one (English)

6 October 2016

canonical SMILES

CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

1 reference

3-Hydroxypregnan-20-one (English)

6 October 2016

isomeric SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C

1 reference

3-Hydroxypregnan-20-one (English)

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1

6 October 2016

Identifiers

InChI

1 reference

3-Hydroxypregnan-20-one (English)

AURFZBICLPNKBZ-SRJHXTLLSA-N

6 October 2016

InChIKey

2 references

3-Hydroxypregnan-20-one (English)

6 October 2016

stated in

ChEBI release 2020-09-01

2 references

3-Hydroxypregnan-20-one (English)

matched by identifier from

6 October 2016

InChIKey

AURFZBICLPNKBZ-SRJHXTLLSA-N

Reaxys registry number

10478053

1 reference

3-hydroxypregnan-20-one (English)

6 October 2016

ChEBI ID

50168

mapping relation type

2 references

3-hydroxypregnan-20-one (English)

matched by identifier from

6 October 2016

International Chemical Identifier

InChI

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1

SureChEMBL ID

SCHEMBL56665

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

AURFZBICLPNKBZ-SRJHXTLLSA-N

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download