Structure database (LMSD)

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LM IDLMPR0104040002
Common Nameterpentecin
Systematic Name[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-
oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)
acetaldehyde
Synonyms-
Exact Mass
364.1886 (neutral)    Calculate m/z:
FormulaC20H28O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Colensane and clerodane diterpenoids [PR010404]
PubChem CID127568
CHEBI ID50301
InChIKeyISTOHHFNKVUOKP-BRUMOIPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1
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SMILES
[C@@]12([H])[C@](C)(C(=O)[C@H](O)[C@@H](C)[C@@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O)C(C)=CCC2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
359.66Topological Polar
Surface Area
104.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP2.37Molar
Refractivity
95.28