Structure Database (LMSD)

Common Name
Chrysosplenol C 6,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12112935
Formula
C30H36O18
Exact Mass
Calculate m/z
684.19017
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)
FDCFULFSCKUVRP-AWCJDIQBSA-N
InChi (Click to copy)
InChI=1S/C30H36O18/c1-41-12-6-10(4-5-11(12)45-29-24(39)22(37)18(33)15(8-31)46-29)26-28(43-3)21(36)17-13(44-26)7-14(42-2)27(20(17)35)48-30-25(40)23(38)19(34)16(9-32)47-30/h4-7,15-16,18-19,22-25,29-35,37-40H,8-9H2,1-3H3/t15-,16-,18-,19-,22+,23+,24-,25-,29-,30+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL5FECGS0031
PubChem CID
44259825

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 570.16
Topological Polar Surface Area 281.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 1.88
Molar Refractivity 164.24

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Created at
-
Updated at
1st Dec 2021