Structure Database (LMSD)

Common Name
Glochiin C1
Systematic Name
Synonyms
LM ID
LMPK12020115
Formula
Exact Mass
Calculate m/z
1048.175705
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RYRNUMFSMGLTQX-KOIYDAQESA-N
InChi (Click to copy)
InChI=1S/C48H40O27/c49-18-9-20(50)33(21(51)10-18)35-34-22(52)11-19(12-31(34)72-42(14-1-23(53)36(61)24(54)2-14)43(35)74-46(68)16-5-27(57)38(63)28(58)6-16)71-48-44(75-47(69)17-7-29(59)39(64)30(60)8-17)41(66)40(65)32(73-48)13-70-45(67)15-3-25(55)37(62)26(56)4-15/h1-12,32,35,40-44,48-66H,13H2/t32-,35-,40-,41+,42-,43+,44-,48-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C2C=C(O)C(O)=C(O)C=2)=O)[C@H](OC2C=C3O[C@H](C4C=C(O)C(O)=C(O)C=4)[C@@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@H](C4C(O)=CC(O)=CC=4O)C3=C(O)C=2)O1)(C1C=C(O)C(O)=C(O)C=1)=O

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 8
Aromatic Rings 6
Rotatable Bonds 14
Van der Waals Molecular Volume 856.57
Topological Polar Surface Area 474.87
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 27
logP 4.38
Molar Refractivity 244.05

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Created at
-
Updated at
15th Oct 2021