Structure Database (LMSD)

Systematic Name
4α-methyl-5α-poriferastan-3β-ol
Synonyms
LM ID
LMST01040178
Formula
C30H54O
Exact Mass
Calculate m/z
430.417465
Sum Composition
ST 30:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phallusia nigra (#569429)
Ascidiacea (#7713)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
IUVIXFVDMWHMDU-GITIEYGXSA-N
InChi (Click to copy)
InChI=1S/C30H54O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-28,31H,8-18H2,1-7H3/t20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H](C)[C@@H](O)C1

Other Databases

PubChem CID
16055632

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 486.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.64
Molar Refractivity 133.30

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Updated at
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