Structure database (LMSD)

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LM IDLMST01030137
Common Name-
Systematic Name27-Nor-4α-methyl-5α-ergosta-8(14),22-dien-3β-ol
Synonyms-
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID42608401
InChIKeyMRUKWXSBMFXKSZ-WKXXOVAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-7-18(2)8-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8-9,18-20,22-23,25-26,29H,7,10-17H2,1-6H3/b9-8+/t18?,19?,20-,22+,23-,25?,26-,27+,28-/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@]4(C(=C3CC[C@@]2([H])[C@H](C)[C@H]1O)CC[C@@H]4C(C)/C=C/C(C)CC)C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
447.03Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
124.09