Structure Database (LMSD)

Common Name
Deutzioside pentaacetate
Systematic Name
Synonyms
LM ID
LMPR0102070034
Formula
C25H32O14
Exact Mass
Calculate m/z
556.17921
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)
CZTGVICQDJFDKK-OIQLKJBESA-N
InChi (Click to copy)
InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1
SMILES (Click to copy)
C(=O)(OC[C@@H]1[C@H]([C@@H]([C@@H](OC(C)=O)[C@@H](O1)O[C@@H]1OC=C(C)[C@@]2([H])[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]21[H])OC(C)=O)OC(C)=O)C

Other Databases

KEGG ID
C11669
CHEBI ID
4459
PubChem CID
443350

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 498.84
Topological Polar Surface Area 175.86
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 14
logP 3.15
Molar Refractivity 127.96

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Created at
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Updated at
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