Summary

IMPPAT Phytochemical identifier: IMPHY010494

Phytochemical name: [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-

Synonymous chemical names:
woodrosin i

External chemical identifiers:
CID:10329109

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Chemical structure information

SMILES:
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@@H]4[C@H]([C@H](O[C@H]5[C@H](O1)O[C@H](CO)[C@H]([C@@H]5O)O)O[C@H](CO)[C@H]4O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)OC(=O)[C@H](CC)C)[C@H](O)[C@H]([C@@H]3OC(=O)[C@H](CC)C)OC(=O)[C@H](CC)C)O[C@@H]([C@H]([C@@H]2O)O)CO

InChI:
InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65+,66-/m0/s1

InChIKey:
MQNTUHJXSGSICT-CARFNCIOSA-N

DeepSMILES:
CCCCC[C@H]CCCCCCCCCC=O)O[C@H][C@H]OC[C@H]O[C@@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%27)O[C@H]CO))[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))OC=O)[C@H]CC))C))))))))))))[C@H]O)[C@H][C@@H]6OC=O)[C@H]CC))C)))))OC=O)[C@H]CC))C)))))))))))O[C@@H][C@H][C@@H]6O))O))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1

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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: 1.185

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Chemical structure download