(Q105193666)

English

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

678.631481864 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₇H₈₂O₂

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canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(=C)C(C)C)C2(C)CC1)CCCCCCCCCCCCCCCCCC

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isomeric SMILES

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C

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found in taxon

Ceratodictyon spongiosum

1 reference

stated in

Ceramides from the Taiwan Red AlgaCeratodictyon Spongiosumand Symbiotic SpongeSigmadocia Symbiotica

Identifiers

InChI

InChI=1S/C47H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)38(5)26-25-37(4)36(2)3/h27,36,38,40-44H,4,8-26,28-35H2,1-3,5-7H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

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InChIKey

OKOVSJJCHWSLNH-JREUTYQLSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105193666)

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

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Identifiers

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