Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0102070015
Common NameValtratum
Systematic Name-
Synonyms-
Exact Mass
422.1941 (neutral)    Calculate m/z:
FormulaC22H30O8
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID442436
KEGG IDC09801
InChIKeyBDIAUFOIMFAIPU-KVJIRVJXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
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SMILES
[C@@]12(OC1)[C@@H](OC(=O)CC(C)C)C=C1C(COC(=O)C)=CO[C@@H](OC(=O)CC(C)C)[C@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
409.20Topological Polar
Surface Area
102.73Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
8
 logP4.09Molar
Refractivity
107.24