Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017905

Phytochemical name: 2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

Synonymous chemical names:
2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

External chemical identifiers:
CID:CID_85165167

---

Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2)COC(=O)C(C(C(=O)O)O)(OC2OC(CO)C(C(C2O)O)O)CC(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C27H40O17/c1-11(2)7-27(22(36)23(37)38,44-25-21(35)19(33)17(31)15(9-29)43-25)26(39)40-10-12-3-5-13(6-4-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h3-6,11,14-22,24-25,28-36H,7-10H2,1-2H3,(H,37,38)

InChIKey:
WBSSVHBTDKPYQF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6))COC=O)CCC=O)O))O))OCOCCO))CCC6O))O))O))))))CCC)C))))))))))))CCC6O))O))O

Functional groups:
CO, cOC(C)OC, COC(C)=O, CC(=O)O, COC(C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.111

---

Chemical structure download