Structure Database (LMSD)

Common Name
Verbenalin
Systematic Name
Synonyms
LM ID
LMPR0102070016
Formula
C17H24O10
Exact Mass
Calculate m/z
388.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
HLXRWTJXGMHOFN-XJSNKYLASA-N
InChi (Click to copy)
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
SMILES (Click to copy)
O([C@@H]1OC=C(C(=O)OC)[C@@]2([H])C(C[C@H](C)[C@]21[H])=O)[C@H]1[C@H](O)[C@H]([C@H](O)[C@H](O1)CO)O

Other Databases

KEGG ID
C09802
CHEBI ID
9954
PubChem CID
73467
Cayman ID
34663

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 345.56
Topological Polar Surface Area 156.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 0.06
Molar Refractivity 89.15

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Created at
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Updated at
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