Structure Database (LMSD)

Common Name
Hippuristanolide
Systematic Name
3α-acetoxy-24-methyl-(11β,18),(18,20R)-diepoxy-5α-furospirostane
Synonyms
LM ID
LMST01090006
Formula
C30H44O6
Exact Mass
Calculate m/z
500.31379
Sum Composition
ST 30:5;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furospirostanols and derivatives [ST0109]

String Representations

InChiKey (Click to copy)
VTXVCHLLYAKBLO-SIUFOHQSSA-N
InChi (Click to copy)
InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15?,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30?/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H]4O[C@]5([H])O[C@]6(C7(OC(C)(C)C(C)C7)O[C@@H]7[C@H]6[C@]5([C@]([H])([C@]3([H])CC[C@@]2([H])C[C@H](OC(=O)C)C1)C7)C4)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
185904
PubChem CID
52931485

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 8
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 478.78
Topological Polar Surface Area 71.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 7.23
Molar Refractivity 134.15

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Updated at
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