(Q76507341)

English

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

chemical compound

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instance of

type of chemical entity

0 references

1 reference

676.6158318 dalton

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chemical formula

C₄₇H₈₀O₂

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canonical SMILES

CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

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Identifiers

InChI

InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

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InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

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CAS Registry Number

77715-45-8

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stated in

CAS (formerly Chemical Abstracts Service)

retrieved

25 January 2022

PubChem CID

16061338

1 reference

matched by identifier from

InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

ChEBI ID

176725

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

1 reference

1 reference

matched by identifier from

InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

Human Metabolome Database ID

HMDB0062455

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

1 reference

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

30 June 2018

2 references

https://www.swisslipids.org/#/downloads

retrieved

6 November 2021

matched by identifier from

InChIKey

REFJKOQDWJELKE-AKLGJIFXSA-N

(Q76507341)

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

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