Summary

IMPPAT Phytochemical identifier: IMPHY006675

Phytochemical name: Acemannan

Synonymous chemical names:
acemannan

External chemical identifiers:
CID:72041, SureChEMBL:SCHEMBL15532050

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)OC)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)OC)O)NC(=O)C

InChI:
InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1

InChIKey:
XOYXESIZZFUVRD-UVSAJTFZSA-M

DeepSMILES:
OC[C@H]O[C@H]O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))OC)))))))))))))))))[C@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]C=O)[O-]))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))OC)))))))))))))))))))))))O))NC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 0.449

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Chemical structure download