Structure Database (LMSD)

Common Name
A-norgorgostanol
Systematic Name
3β-hydroxymethyl-A-nor-5α-gorgostane
Synonyms
LM ID
LMST01060008
Formula
C30H52O
Exact Mass
Calculate m/z
428.401816
Sum Composition
ST 30:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hymeniacidon (#6065)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
ZPCMMGCCNMFRSF-ZZVAJMFUSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-18(2)20(4)30(7)16-27(30)19(3)23-10-11-25-22-8-9-24-21(17-31)12-14-29(24,6)26(22)13-15-28(23,25)5/h18-27,31H,8-17H2,1-7H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@]4(C)[C@@H](C([C@H]5C[C@]5(C)[C@H](C)C(C)C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H]1CO)C

Other Databases

PubChem CID
52931415

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.10
Molar Refractivity 131.05

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Updated at
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