Summary

IMPPAT Phytochemical identifier: IMPHY010850

Phytochemical name: [(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]

Synonymous chemical names:
11(s)hydroxyhexadecanonic acid-11-o-alpha-l-rhamnopyranosyl(1-3)-o-alpha-l[2-o-(2s-methyl-butyryl)-4-o-(2s-methylbutyryl)](1-2)-o-beta-d-glucopyranosyl(1-2)-beta-fucopyranoside(1,3''-lactone), tricolorin a

External chemical identifiers:
CID:164479

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Chemical structure information

SMILES:
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2C([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@H](CO)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@H](CC)C

InChI:
InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43?,44+,47-,48-,49-,50-/m0/s1

InChIKey:
DWBKNMQALHFQLC-NAJXRQGXSA-N

DeepSMILES:
CCCCC[C@H]CCCCCCCCCC=O)O[C@@H]C[C@H]O[C@H][C@H]O%19)O[C@H]C)[C@@H][C@@H]6O))O)))))))O[C@H]CO))[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)[C@H]CC))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CC(OC2CCCCO2)CCO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCCC(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.488

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Chemical structure download