Structure Database (LMSD)

Common Name
Ombuin 3-neohesperidoside
Systematic Name
Synonyms
LM ID
LMPK12112646
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ZCAWIAMHFVOPCS-JFJUKJKOSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-23(37)20(34)17(9-30)43-29(27)44-26-21(35)18-14(32)7-12(39-2)8-16(18)42-25(26)11-4-5-15(40-3)13(31)6-11/h4-8,10,17,19-20,22-24,27-34,36-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCEGL0002
PubChem CID
102158612

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.97
Molar Refractivity 155.69

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Created at
-
Updated at
26th Oct 2021