Structure Database (LMSD)

Common Name
Diphylloside C
Systematic Name
Synonyms
LM ID
LMPK12111722
Formula
C44H58O25
Exact Mass
Calculate m/z
986.326725
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)
AASIAAVALAOIOH-IWDHRRMCSA-N
InChi (Click to copy)
InChI=1S/C44H58O25/c1-14(2)4-9-18-20(62-44-40(33(58)28(53)23(13-47)65-44)69-42-35(60)31(56)27(52)22(12-46)64-42)10-19(49)24-29(54)38(36(66-37(18)24)16-5-7-17(48)8-6-16)67-43-39(32(57)25(50)15(3)61-43)68-41-34(59)30(55)26(51)21(11-45)63-41/h4-8,10,15,21-23,25-28,30-35,39-53,55-60H,9,11-13H2,1-3H3/t15-,21+,22+,23+,25-,26+,27+,28+,30-,31-,32+,33-,34+,35+,39+,40+,41-,42-,43-,44+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGI0014
PubChem CID
44258794

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 846.53
Topological Polar Surface Area 415.78
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 2.90
Molar Refractivity 238.85

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Created at
-
Updated at
9th Jan 2022