3beta-hydroxycholest-5-en-26-oate (Q27157502)

CHEBI:84146 (English)

9 October 2016

chemical formula

C₂₇H₄₃O₃⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCCC(C)C(=O)[O-])C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

1 reference

CHEBI:84146 (English)

9 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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

1 reference

CHEBI:84146 (English)

InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

CHEBI:84146 (English)

WVXOMPRLWLXFAP-AMQKJUDNSA-M

9 October 2016

InChIKey

2 references

CHEBI:84146 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3beta)-3-Hydroxycholest-5-en-26-oate (English)

9 October 2016

2 references

CHEBI:84146 (English)

matched by identifier from

9 October 2016

InChIKey

WVXOMPRLWLXFAP-AMQKJUDNSA-M

ChEBI ID

84146

mapping relation type

2 references

3beta-hydroxycholest-5-en-26-oate (English)