Structure Database (LMSD)

Common Name
Xeniasterol-b
Systematic Name
7β-acetoxy-ergost-22E-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01031063
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
Sum Composition
ST 30:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xenia sp. (#86540)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
YQEBNQBWFBVVNB-WFRMYLOFSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3/b9-8+/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@@H](OC(C)=O)[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

CHEBI ID
185315
PubChem CID
21636156

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 516.79
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.26
Molar Refractivity 139.36

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Updated at
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