(Q27140103)

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

7 October 2016

2 references

inferred from InChIKey

(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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

3alpha,6alpha-Dihydroxy-5alpha-cholan-24-oic Acid

1 reference

(4R)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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

(4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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

(4R)-4-[(3S,5S,6S,8S,9S,10R,13R,14S,17R)-3,6-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

C₂₄H₄₀O₄

1 reference

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

7 October 2016

canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

1 reference

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

7 October 2016

isomeric SMILES

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

1 reference

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

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

7 October 2016

Identifiers

InChI

1 reference

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

DGABKXLVXPYZII-UNSLZIRMSA-N

7 October 2016

InChIKey

2 references

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3beta,5beta,6beta)-3,6-Dihydroxycholan-24-oic acid (English)

7 October 2016

2 references

3beta,6beta-Dihydroxy-5beta-cholan-24-oic Acid (English)

matched by identifier from

7 October 2016

InChIKey

DGABKXLVXPYZII-UNSLZIRMSA-N

Reaxys registry number

3218393

1 reference

3beta,6beta-dihydroxy-5beta-cholan-24-oic acid (English)

7 October 2016

ChEBI ID

72724

mapping relation type

2 references

3beta,6beta-dihydroxy-5beta-cholan-24-oic acid (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

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

1 reference

MassBank accession ID

MSBNK-Nihon_Univ-NU000476

0 references

MSBNK-Nihon_Univ-NU000477

0 references

MSBNK-Nihon_Univ-NU000478

0 references

MSBNK-Nihon_Univ-NU000479

0 references

MSBNK-Nihon_Univ-NU000480

0 references

SPLASH

splash10-014i-9211000000-30dfde8dcefe3afc18e7

0 references

splash10-00kf-7229200000-d589b94c11b87cbd8515

0 references

splash10-0006-3119200000-b46d4d41d33a62920d83

0 references

splash10-0007-4479710020-94b09b2f21b1eedf6e18

0 references

1 reference

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