Structure Database (LMSD)

H H O OH HO HO O O HO HO OH OH O
Common Name
Monotropein
Systematic Name
Synonyms
LM ID
LMPR0102070012
Formula
C16H22O11
Exact Mass
Calculate m/z
390.116215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

String Representations

InChiKey (Click to copy)
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
C09788
CHEBI ID
6988
PubChem CID
73466
Cayman ID
27595

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 337.05
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP -0.77
Molar Refractivity 88.16

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Created at
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Updated at
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