Structure Database (LMSD)

Systematic Name
14α-methyl-5α-cholest-9(11)-en-3β-ol
Synonyms
LM ID
LMST01010330
Formula
C28H48O
Exact Mass
Calculate m/z
400.370515
Sum Composition
ST 28:1;O
Status
Curated
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
Psolus fabricii (#36324)
Holothuroidea (#7705)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
ZQWIMCCBIVTVLN-UKGPDSGGSA-N
InChi (Click to copy)
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25?,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4(C)C3CC[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
52931340

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.07
Molar Refractivity 124.18

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Updated at
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