(Q27105124)

Isochenodeoxycholic acid (English)

5 October 2016

2 references

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

2 references

isoursodeoxycholic acid

2 references

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

2 references

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

2 references

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

2 references

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

1 reference

Allochenodeoxycholate

1 reference

1 reference

C₂₄H₄₀O₄

1 reference

Isochenodeoxycholic acid (English)

5 October 2016

canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

1 reference

Isochenodeoxycholic acid (English)

5 October 2016

isomeric SMILES

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

1 reference

Isochenodeoxycholic acid (English)

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

5 October 2016

Identifiers

InChI

1 reference

Isochenodeoxycholic acid (English)

5 October 2016

2 references

Isochenodeoxycholic acid (English)

5 October 2016

stated in

ChEBI release 2020-09-01

2 references

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

5 October 2016

https://commonchemistry.cas.org/detail?cas_rn=566-24-5

9 April 2021

1 reference

3b,7a-Dihydroxy-5b-cholanoic acid (English)

5 October 2016

2 references

Isochenodeoxycholic acid (English)

5 October 2016

Reaxys registry number

4710929

1 reference

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

5 October 2016

ChEBI ID

88102

mapping relation type

2 references

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

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

1 reference

MSBNK-Nihon_Univ-NU000141

CHEMBL3342076 (English)

5 October 2016

1 reference

MassBank accession ID

0 references

MSBNK-Nihon_Univ-NU000142

0 references

MSBNK-Nihon_Univ-NU000143

0 references

MSBNK-Nihon_Univ-NU000144

0 references

MSBNK-Nihon_Univ-NU000145

0 references

SPLASH

splash10-0a4i-9001000000-8e6d56c10754b6c228f4

0 references

splash10-0006-3029200000-d9723914779193f03e32

0 references

splash10-0006-0009200000-d326b3bc81142cac320d

0 references

splash10-0006-1029100010-c48831aa6d0c6333ea1e

0 references

DSSTox substance ID

DTXSID001266009

1 reference

Human Metabolome Database ID

HMDB0000361

2 references