Structure Database (LMSD)

Common Name
Didrovaltratum
Systematic Name
Synonyms
LM ID
LMPR0102070008
Formula
C22H32O8
Exact Mass
Calculate m/z
424.20972
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)
PHHROXLDZHUIGO-PNBTUHDLSA-N
InChi (Click to copy)
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
SMILES (Click to copy)
[C@]12(CO1)[C@@H](OC(=O)C)C[C@]1([H])C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@]12[H]

Other Databases

KEGG ID
C09776
CHEBI ID
4517
PubChem CID
65689

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 411.84
Topological Polar Surface Area 102.73
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.17
Molar Refractivity 107.27

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Created at
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Updated at
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