(Q27126004)

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

6 October 2016

chemical formula

C₂₇H₄₅O₅⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCCC(C)C(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

1 reference

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

6 October 2016

isomeric SMILES

C[C@H](CCC[C@@H](C)C(=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(CC[C@H](C4)O)C)O)O)C

1 reference

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

CNWPIIOQKZNXBB-WBYPBBSPSA-M

6 October 2016

InChIKey

2 references

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-oate (English)

6 October 2016

1 reference

(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate (English)

6 October 2016

ChEBI ID

58734

mapping relation type

1 reference