Structure Database (LMSD)

Common Name
Combretic acid B
Systematic Name
7β-acetoxy-3β,24S-dihydroxy-9β,19-cyclolanost-25-en-28-oic acid
Synonyms
LM ID
LMST01100056
Formula
C32H50O6
Exact Mass
Calculate m/z
530.36074
Sum Composition
ST 32:4;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.,
J Nat Prod, 2011
Pubmed ID: 21265555

String Representations

InChiKey (Click to copy)
PYMOVAUYBLDWHR-OFMKDZFSSA-N
InChi (Click to copy)
InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]1([H])[C@](C)(C(=O)O)[C@H](CC[C@]21C3)O)[C@H](C)CC[C@H](O)C(=C)C

Other Databases

CHEBI ID
70003
PubChem CID
51041528

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 545.18
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.61
Molar Refractivity 146.54

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Created at
14th Mar 2022
Updated at
14th Mar 2022