Structure database (LMSD)

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LM IDLMST01160001
Common Name15β-Hydroxynicandrin B
Systematic Name1-oxo-5α,12α,15β-trihydroxy-6α,7α-epoxy-witha-2,24-dienolide
Synonyms-
Exact Mass
486.2618 (neutral)    Calculate m/z:
FormulaC28H38O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID52931499
InChIKeyPXNLYJYFBSKVBN-UBDVXSTBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31
)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,
8-11H2,1-5H3/t14-,15+,16-,17+,18?,20-,21+,22-,23-,24-,26-,27-,28-/m0/s1
SMILES[C@]12([C@@H]3O[C@@H]3[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@
]([H])([C@@](C)([H])C3CC(C)=C(C)C(=O)O3)C[C@@H](O)[C@@]21[H])[H]
StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms35Rings6Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
469.77Topological Polar
Surface Area
118.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP4.04Molar
Refractivity
128.90