Structure Database (LMSD)

Common Name
Cristacarpin
Systematic Name
Synonyms
  • Erythrabyssin I
LM ID
LMPK12070114
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZHPYEBFYLDGZKF-LEWJYISDSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@@]3(O)C4C=CC(OC)=C(C/C=C(\C)/C)C=4O[C@@]3([H])C=2C=C1

Other Databases

KEGG ID
C10206
CHEBI ID
3917
METABOLOMICS ID
FLIDHXNI0001
PubChem CID
126540

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 326.09
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.91
Molar Refractivity 97.49

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Updated at
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