Structure database (LMSD)

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LM IDLMST01031164
Common NameArmatinol B
Systematic Name19-acetoxy-24-methylenecholestan-3β,5α,6β-triol
Synonyms-
Exact Mass
490.3658 (neutral)    Calculate m/z:
FormulaC30H50O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 30:2;O5
PubChem CID11386309
InChIKeyLAVASOSSYAPADQ-WVMCKFTRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O5/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,17-35-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32-34H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
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SMILES
[C@]12(C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(COC(C)=O)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
ReferencesNew nardosinanes and 19-oxygenated ergosterols from the soft coral Nephthea armata collected in Taiwan.
J Nat Prod, 2004
DOI: 10.1021/np0400858
PMID: 15387641
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
516.79Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP6.41Molar
Refractivity
139.43