Structure Database (LMSD)

Common Name
Cyanidin 3-neohesperidoside
Systematic Name
Cyanidin 3-(2-rhamnosylglucoside)
Synonyms
LM ID
LMPK12010118
Formula
C27H31O15
Exact Mass
Calculate m/z
595.166301
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Podocarpus lawrencei (#120621)
Pinopsida (#58019)
Cyanidin-3-neohesperidoside, a novel anthocyanin from Podocarpus lawrencii,
Phytochemistry, 1974

String Representations

InChiKey (Click to copy)
MODDEUXQZZTKNN-ZJLVPQBBSA-O
InChi (Click to copy)
InChI=1S/C27H30O15/c1-9-19(33)21(35)23(37)26(38-9)42-25-22(36)20(34)18(8-28)41-27(25)40-17-7-12-14(31)5-11(29)6-16(12)39-24(17)10-2-3-13(30)15(32)4-10/h2-7,9,18-23,25-28,33-37H,8H2,1H3,(H3-,29,30,31,32)/p+1/t9-,18+,19-,20+,21+,22-,23+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(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](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0009
PubChem CID
44256723

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 493.21
Topological Polar Surface Area 254.66
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.38
Molar Refractivity 143.94

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Created at
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Updated at
16th Dec 2024