Structure Database (LMSD)

H H HO H H
Systematic Name
14α-methyl-poriferast-9(11)-en-3β-ol
Synonyms
LM ID
LMST01040139
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
Sum Composition
ST 30:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
NPGVSXYVQBUVAB-UHHQNMPMSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h15,20-25,27,31H,8-14,16-19H2,1-7H3/t21-,22+,23+,24+,25-,27-,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC[C@@]4(C)[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
173021
LIPIDBANK ID
SST9140
PubChem CID
5283659

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 484.27
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.70
Molar Refractivity 133.35

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Created at
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Updated at
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