Structure Database (LMSD)

Systematic Name
11-acetoxy-3β,6α-dihydroxy-9,11-seco-5α-cholest-7-en-9-one.
Synonyms
LM ID
LMST01010336
Formula
C29H48O5
Exact Mass
Calculate m/z
476.350175
Sum Composition
ST 29:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eunicella cavolini (#317547)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

String Representations

InChiKey (Click to copy)
QGNCOSRZVDSGPP-PLBDKLRVSA-N
InChi (Click to copy)
InChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
SMILES (Click to copy)
[C@@]1(C)([C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]1([H])C1=C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]2(C)C1=O)CCOC(=O)C

Other Databases

CHEBI ID
185795
PubChem CID
52931344

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 509.21
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.33
Molar Refractivity 135.49

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Updated at
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