Summary

IMPPAT Phytochemical identifier: IMPHY001026

Phytochemical name: (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-t

Synonymous chemical names:
cyanidin-3-glucosyl-rutinoside

External chemical identifiers:
CID:44256730

---

Chemical structure information

SMILES:
OCC1O[C@@H](OC2[C@@H](OC([C@H](C2O)O)CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H](C([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10?,19?,20?,21-,22+,23+,24-,25?,26?,27?,28+,30?,31+,32-,33+/m0/s1

InChIKey:
MSUVUDCULKNUJL-ZJWQWKLLSA-O

DeepSMILES:
OCCO[C@@H]OC[C@@H]OC[C@H]C6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O)))))))))))[C@@H]C[C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.951

---

Chemical structure download