(Q27139710)

delta4-Dafachronic acid (English)

(25R)-Delta(4)-dafachronic acid

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₂O₃

1 reference

delta4-Dafachronic acid (English)

7 October 2016

canonical SMILES

CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

1 reference

delta4-Dafachronic acid (English)

7 October 2016

isomeric SMILES

C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

1 reference

delta4-Dafachronic acid (English)

InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

7 October 2016

Identifiers

InChI

1 reference

delta4-Dafachronic acid (English)

PSXQJZDFWDKBIP-KMPPVSSLSA-N

7 October 2016

InChIKey

2 references

delta4-Dafachronic acid (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(25S)-3-Oxocholest-4-en-26-oic acid (English)

7 October 2016

2 references

delta4-Dafachronic acid (English)

matched by identifier from

7 October 2016

InChIKey

PSXQJZDFWDKBIP-KMPPVSSLSA-N

Reaxys registry number

10043383

1 reference

(25S)-Delta(4)-dafachronic acid (English)

7 October 2016

ChEBI ID

71560

mapping relation type

2 references

(25S)-Delta(4)-dafachronic acid (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

1 reference

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

CHEMBL2387006 (English)

7 October 2016

1 reference

1 reference