Structure Database (LMSD)

Common Name
Chrysoeriol 7-apiosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110788
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
QNYPRYPGCNHMRA-MFYRMPRMSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)29)16-7-15(31)20-14(30)5-12(6-18(20)41-16)40-25-23(34)22(33)21(32)19(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,19,21-26,28-30,32-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@](CO4)(CO)O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FADGS0022
PubChem CID
102316302

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.57
Molar Refractivity 144.52

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Created at
-
Updated at
2nd Jan 2022