(Q27155199)

Allochenodeoxycholic acid (English)

(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

9 October 2016

stereoisomer of

2 references

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

1 reference

(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

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

1 reference

1 reference

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

1 reference

(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

1 reference

chemical formula

C₂₄H₄₀O₄

1 reference

Allochenodeoxycholic acid (English)

9 October 2016

canonical SMILES

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

1 reference

Allochenodeoxycholic acid (English)

9 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

Allochenodeoxycholic 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

9 October 2016

Identifiers

InChI

1 reference

Allochenodeoxycholic acid (English)

RUDATBOHQWOJDD-IKAPKQLESA-N

9 October 2016

InChIKey

2 references

Allochenodeoxycholic acid (English)

CAS (formerly Chemical Abstracts Service)

9 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

15357-34-3

1 reference

stated in

25 January 2022

1 reference

3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic Acid (English)

9 October 2016

2 references

Allochenodeoxycholic acid (English)

matched by identifier from

9 October 2016

InChIKey

RUDATBOHQWOJDD-IKAPKQLESA-N

ChEBI ID

81258

mapping relation type

2 references

Allochenodeoxycholate (English)

matched by identifier from

9 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

MassBank accession ID

MSBNK-Nihon_Univ-NU000261

0 references

MSBNK-Nihon_Univ-NU000262

0 references

MSBNK-Nihon_Univ-NU000263

0 references

MSBNK-Nihon_Univ-NU000264

0 references

MSBNK-Nihon_Univ-NU000265

0 references

SPLASH

splash10-014l-9176301200-649cdc04eb46c259909f

0 references

splash10-0006-1049300000-e75d824dba78cdd2fb70

0 references

splash10-0006-0129300000-cc956fabb38a637f4dbb

0 references

splash10-0006-0719310020-0a4efeae27405bedcf9e

0 references

DSSTox substance ID

DTXSID801312698

1 reference

matched by identifier from

InChIKey

RUDATBOHQWOJDD-IKAPKQLESA-N

Human Metabolome Database ID

0 references

1 reference

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

Allochenodeoxycholate (English)

9 October 2016

1 reference