Mrv1652304202022142D
17 16 0 0 1 0 999 V2000
11.8457 -5.2117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5601 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2746 -5.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2746 -6.0367 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
13.9891 -4.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -3.9742 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11.9562 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3062 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8457 -6.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6968 -6.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4113 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1257 -6.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1257 -7.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9824 -6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6969 -7.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
3 5 2 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
11 14 1 0 0 0 0
15 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 6 0 0 0
1 11 1 6 0 0 0
M CHG 2 4 -1 7 1
M END
> <DATABASE_ID>
FDB112377
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H](O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
> <INCHI_KEY>
UEFRDQSMQXDWTO-BDAKNGLRSA-N
> <FORMULA>
C11H21NO5
> <MOLECULAR_WEIGHT>
247.291
> <EXACT_MASS>
247.14197278
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
25.514152693911953
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-2.29
> <JCHEM_LOGP>
-4.610040922805079
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.407211276790267
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137752211470946
> <JCHEM_PKA_STRONGEST_BASIC>
-2.620686071792176
> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001
> <JCHEM_REFRACTIVITY>
83.45719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112377
> <GENERIC_NAME>
3-Hydroxybutyrylcarnitine
$$$$