Structure Database (LMSD)

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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

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

Other Databases

PubChem CID
11803265

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 802.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.15
Molar Refractivity 221.51

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Created at
28th May 2021
Updated at
28th May 2021