Untitled Document-4
Mrv0541 02231220452D
36 37 0 0 0 0 999 V2000
-0.0424 -3.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0424 -2.4731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6721 -2.0606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3866 -2.4731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6721 -1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -2.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -2.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 -3.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 -3.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 -1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -0.8244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0400 0.0007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7545 0.4132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4690 0.0007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4690 -0.8244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7545 -1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 1.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 -1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 -0.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0424 1.6465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6721 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 1.6465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3866 2.4716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6721 2.8841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0424 2.4716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7545 2.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 3.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 2.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 2.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 1.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 -3.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 1 1 0 0 0
4 9 1 1 0 0 0
1 10 1 1 0 0 0
3 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
12 5 1 6 0 0 0
14 18 1 6 0 0 0
15 19 1 6 0 0 0
16 20 1 6 0 0 0
13 21 1 1 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 6 0 0 0
27 30 1 1 0 0 0
26 31 1 1 0 0 0
25 32 1 1 0 0 0
23 33 1 1 0 0 0
32 34 1 0 0 0 0
1 35 1 0 0 0 0
35 36 2 0 0 0 0
M STY 1 1 SUP
M SAL 1 2 35 36
M SBL 1 1 36
M SMT 1 ^CHO
M END
> <DATABASE_ID>
FDB023993
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H34O15/c20-2-6-1-9(13(28)15(30)11(6)26)32-18-14(29)10(5-23)33-19(16(18)31)34-17(8(25)4-22)12(27)7(24)3-21/h3,6-20,22-31H,1-2,4-5H2/t6-,7+,8-,9+,10-,11+,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1
> <INCHI_KEY>
DRRWNKCTTZUPPM-FBSSLUAZSA-N
> <FORMULA>
C19H34O15
> <MOLECULAR_WEIGHT>
502.4643
> <EXACT_MASS>
502.189770418
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
47.578422815087734
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
> <ALOGPS_LOGP>
-2.94
> <JCHEM_LOGP>
-7.151659057666666
> <ALOGPS_LOGS>
-0.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.901982157386529
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.620298888837898
> <JCHEM_PKA_STRONGEST_BASIC>
-3.524726657835055
> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996
> <JCHEM_REFRACTIVITY>
105.91029999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isoglobotriaose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023993
> <GENERIC_NAME>
Isoglobotriaose
$$$$