Structure database (LMSD)

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LM IDLMPR0104210004
Common Name(-)-Asbestinine 2
Systematic Name-
Synonyms-
Exact Mass
476.3138 (neutral)    Calculate m/z:
FormulaC28H44O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Eunicellane and asbestinane diterpenoids [PR010421]
PubChem CID42608232
InChIKeyCCQWAVHYCCPOEQ-CCRBKCMOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21?,24+,25+,26-,27+,28+/m1/s1
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SMILES
[C@H]1(C)[C@@H](OC(CCC)=O)[C@@]2([H])[C@H]3O[C@@H]4[C@](OC[C@H](C)[C@@]([H])([C@@]24[H])C1)(C)C(OC(CCC)=O)CC=C(C)C3
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
488.34Topological Polar
Surface Area
75.20Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP6.95Molar
Refractivity
132.05