Structure Database (LMSD)

Common Name
Abietin
Systematic Name
Synonyms
  • Vitexin 6''-O-rhamnoside
LM ID
LMPK12110214
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
QALDGQNNUSKYRM-TYLQWMPKSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(39-9)38-8-16-20(33)22(35)23(36)26(41-16)18-13(30)6-12(29)17-14(31)7-15(40-25(17)18)10-2-4-11(28)5-3-10/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

Wikipedia
Abietin
METABOLOMICS ID
FL3FAACS0021
PubChem CID
101422476

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 2.71
Molar Refractivity 142.06

Admin

Created at
-
Updated at
2nd Nov 2021