Structure Database (LMSD)

Common Name
Nympholide A
Systematic Name
Synonyms
LM ID
LMPK12112431
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
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)
GZTPVMNTZSEVRQ-VDCUAPMMSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-12-3-1-10(2-4-12)13-7-19(35)42-9-18-23(37)25(39)27(41)30(44-18)43-17-6-11(5-16(34)22(17)36)28-26(40)24(38)21-15(33)8-14(32)20(13)29(21)45-28/h1-6,8,13,18,23,25,27,30-34,36-37,39-41H,7,9H2/t13-,18+,23+,25-,27+,30+/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C2[C@@](C3C=CC(O)=CC=3)([H])CC(OC[C@H]3O[C@@H](OC4=CC(=CC(O)=C4O)C4OC=2C=1C(=O)C=4O)[C@@H]([C@H]([C@@H]3O)O)O)=O

Other Databases

METABOLOMICS ID
FL5FAGGN0001
PubChem CID
44259437

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 520.87
Topological Polar Surface Area 261.41
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.70
Molar Refractivity 149.94

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Created at
-
Updated at
4th Jan 2022