(Q27121349)

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

6 October 2016

chemical formula

C₂₇H₄₄O₄

1 reference

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

6 October 2016

canonical SMILES

CC(C)C(CCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)O

1 reference

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

6 October 2016

isomeric SMILES

C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C

1 reference

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

JZKUXZQOULZTIJ-GZQVFMGISA-N

6 October 2016

InChIKey

2 references

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

7alpha,12alpha,24-trihydroxycholest-4-en-3-one (English)

6 October 2016

1 reference

4-cholesten-7alpha,12alpha,24-triol-3-one (English)

6 October 2016

ChEBI ID

48714

mapping relation type

1 reference

Human Metabolome Database ID

7alpha,12alpha,24-trihydroxycholest-4-en-3-one (English)

6 October 2016

1 reference

HMDB0062399

1 reference

based on heuristic

inferred from InChIKey

1 reference

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