(Q27160056)

inferred from SMILES

mass

406.271924±0 dalton

1 reference

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

9 October 2016

stereoisomer of

1 reference

7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₂₄H₃₈O₅

1 reference

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C

1 reference

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

isomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C

1 reference

Transformation of cholic acid by Arthrobacter simplex

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

1 reference

Identifiers

InChI

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

1 reference

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

2 references

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

stated in

ChEBI release 2020-09-01

2 references

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid (English)

9 October 2016

https://commonchemistry.cas.org/detail?cas_rn=2304-89-4

8 April 2021

1 reference

7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acid (English)

9 October 2016

2 references

3-Oxo-7a,12a-dihydroxy-5b-cholanic acid (English)

9 October 2016

Reaxys registry number

3223129

1 reference

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid (English)

9 October 2016

ChEBI ID

88108

mapping relation type

2 references

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid (English)

9 October 2016

International Chemical Identifier

InChI

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

SureChEMBL ID

SCHEMBL11226896

2 references

inferred from InChIKey

1 reference

1 reference

Human Metabolome Database ID

HMDB0000502

2 references

inferred from InChIKey

UNII

NFU5ZM6X6V

1 reference

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

0 references

1 reference

15 January 2022