Molecule ID: 53477657

IUPAC Name: [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl]oxy]-5-amino-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acid

Description: The molecule is a myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage. It is a glycoside, a myo-inositol cyclic phosphate and a carbohydrate derivative. It derives from a myo-inositol.

SMILES: NCCP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@H]6OP(=O)(O)O[C@H]65)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

SELFIES: [N][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][N][N][O][C@@H1][C@@H1][Branch2][O][#Branch1][O][C][C@H1][O][C@H1][Branch2][Branch1][Ring1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch2][Ring1][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][=C][O][C@@H1][Ring2][Ring1][#Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][S][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][=Branch1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch2][Ring2][O]

InChI: InChI=1S/C56H98N2O49P2/c57-1-2-108(85,86)91-10-18-24(68)30(74)39(83)52(98-18)104-46-33(77)23(67)14(6-62)95-55(46)90-9-17-26(70)42(40(84)53(97-17)100-41-15(7-63)96-49(19(58)27(41)71)102-43-35(79)31(75)36(80)44-48(43)107-109(87,88)106-44)101-56-47(105-51-38(82)29(73)21(65)12(4-60)93-51)34(78)25(69)16(99-56)8-89-54-45(32(76)22(66)13(5-61)94-54)103-50-37(81)28(72)20(64)11(3-59)92-50/h11-56,59-84H,1-10,57-58H2,(H,85,86)(H,87,88)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,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-/m1/s1

Molecular Properties:
- Polar Surface Area: 828.0 Ų
- LogP: -25.1