Structure Database (LMSD)

Common Name
Caohuoside B
Systematic Name
Synonyms
  • 8-Prenylkaempferol 4'-methyl ether 3''-[4''',6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]-7-glucoside
LM ID
LMPK12112029
Formula
C45H56O23
Exact Mass
Calculate m/z
964.321245
Status
Active
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)
FLAHBCCEDHEPGQ-CEPQRMLESA-N
InChi (Click to copy)
InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,32-37,40,42-46,50-51,53-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,32-,33+,34+,35+,36+,37-,40+,42-,43+,44-,45-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H](OC(C)=O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C/C=C(/C)\C)C=2O1

Other Databases

METABOLOMICS ID
FL5FABGI0027
PubChem CID
25087657

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 6
Aromatic Rings 3
Rotatable Bonds 18
Van der Waals Molecular Volume 850.69
Topological Polar Surface Area 341.77
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 23
logP 5.37
Molar Refractivity 236.69

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Created at
-
Updated at
9th Jan 2022