Structure Database (LMSD)

Common Name
Tomentosanol E
Systematic Name
5,7,2',4',6'-Pentahydroxy-8-prenyl-6-geranylflavanone
Synonyms
LM ID
LMPK12140497
Formula
C30H36O7
Exact Mass
Calculate m/z
508.246105
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YRULPRHKGJUFLO-SMVBDFJKSA-N
InChi (Click to copy)
InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-20-28(35)21(11-9-17(3)4)30-27(29(20)36)24(34)15-25(37-30)26-22(32)13-19(31)14-23(26)33/h7,9-10,13-14,25,31-33,35-36H,6,8,11-12,15H2,1-5H3/b18-10+/t25-/m0/s1
SMILES (Click to copy)
C1(O)C(C/C=C(/C)\C)=C2O[C@H](C3C(O)=CC(O)=CC=3O)CC(=O)C2=C(O)C=1C/C=C(/CC/C=C(/C)\C)\C

Other Databases

METABOLOMICS ID
FL2FALNI0036
PubChem CID
42608035

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 503.81
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 6.67
Molar Refractivity 142.79

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Updated at
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