Structure database (LMSD)

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LM IDLMPR0102070012
Common NameMonotropein
Systematic Name-
Synonyms-
Exact Mass
390.1162 (neutral)    Calculate m/z:
FormulaC16H22O11
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID73466
KEGG IDC09788
InChIKeyHPWWQPXTUDMRBI-NJPMDSMTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
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SMILES
O([C@@H]1OC=C(C(=O)O)[C@@]2([H])C=C[C@](O)(CO)[C@]21[H])[C@H]1[C@H](O)[C@H]([C@H](O)[C@H](O1)CO)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
337.05Topological Polar
Surface Area
190.51Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP-0.77Molar
Refractivity
88.16