Structure Database (LMSD)

Common Name
Mahuannin D
Systematic Name
Synonyms
  • ent-apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin
LM ID
LMPK12030014
Formula
C30H24O9
Exact Mass
Calculate m/z
528.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephedra sinica (#33152)
Gnetopsida (#3372)
Structure of mahuannin D, a hypotensive principle of Ephedra roots,
Heterocycles, 1983

String Representations

InChiKey (Click to copy)
BHGCRZWUKWPRDM-TZVIJXGFSA-N
InChi (Click to copy)
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1
SMILES (Click to copy)
C1(O)=CC2O[C@@]3(OC4C=C(O)C5C[C@@H](O)[C@@H](C6=CC=C(O)C=C6)OC=5C=4[C@H](C3)C=2C(O)=C1)C1C=CC(O)=CC=1

Other Databases

KEGG ID
C10234
CHEBI ID
6647
PubChem CID
21123702

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 7
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 444.87
Topological Polar Surface Area 155.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 4.70
Molar Refractivity 137.08

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Created at
-
Updated at
21st Mar 2024