LIPID MAPS

Structure Database (LMSD)

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Common Name

Xestosteryl 18-bromooctadeca-9E,17E-diene-7,15-diynoate

Systematic Name

24-methylene,26,27-dimethylcholest-5-en-3β-yl 18-bromooctadeca-9E,17E-diene-7,15-diynoate

Synonyms

LM ID

LMST01020125

Formula

C₄₈H₇₁O₂Br

Exact Mass

Calculate m/z

758.463741

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Xestospongia testudinaria (#178554)

Demospongiae (#6042)

Isolation of xestosterol esters of brominated acetylenic fatty acids from the marine sponge xestospongia testudinaria,
J Nat Prod, 1999

Pubmed ID: 10543913

String Representations

InChiKey (Click to copy)

OGACQKIAHFIJBZ-LDPNYWCRSA-N

InChi (Click to copy)

InChI=1S/C48H71BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(CC)CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OC(CCCCCC#C/C=C/CCCCC#C/C=C/Br)=O)C1