3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (Q27101981)

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

chemical formula

C₂₇H₄₆O₄

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

canonical SMILES

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

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

isomeric SMILES

C[C@H](CCCC(C)C(=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

Recon 2.2: from reconstruction to model of human metabolism

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

2 references

stated in

A community-driven global reconstruction of human metabolism.

Identifiers

InChI

InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

ITZYGDKGRKKBSN-HKFUITGCSA-N

5 October 2016

InChIKey

2 references

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

CAS (formerly Chemical Abstracts Service)

5 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

17974-66-2

1 reference

stated in

25 January 2022

1 reference

3a,7a-Dihydroxy-5b-cholestan-26-oic acid (English)

5 October 2016

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

Reaxys registry number

5384167

1 reference

3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid (English)

5 October 2016

ChEBI ID

16577

mapping relation type

1 reference