Structure Database (LMSD)

Common Name
Camelliaside B
Systematic Name
Synonyms
LM ID
LMPK12111750
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
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)
LLPRITPJQPQXIR-PNRJEPAISA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15-,17-,19+,20+,21-,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0027
PubChem CID
44258822

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.55
Molar Refractivity 173.41

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Created at
-
Updated at
7th Jan 2022