Mrv0541 02241220052D
26 26 0 0 0 0 999 V2000
4.2703 -0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 1.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 -0.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 -1.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 -0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 1.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012194
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)
> <INCHI_KEY>
GMURXYJSTRMISD-UHFFFAOYSA-N
> <FORMULA>
C15H27NO10
> <MOLECULAR_WEIGHT>
381.3756
> <EXACT_MASS>
381.163496089
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
36.901764013465794
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid
> <ALOGPS_LOGP>
-1.72
> <JCHEM_LOGP>
-3.126210752333333
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.085294377753897
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212405387065977
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834130970276
> <JCHEM_POLAR_SURFACE_AREA>
186.01
> <JCHEM_REFRACTIVITY>
83.9244
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.66e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012194
> <GENERIC_NAME>
(R)-Pantothenic acid 4'-O-b-D-glucoside
$$$$