Mrv1533005141521402D
22 21 0 0 0 0 999 V2000
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 3.4618 0.0000 N 0 3 0 0 0 1 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 3.4618 0.0000 O 0 5 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
M CHG 2 15 1 22 -1
M RAD 1 15 2
M END
> <DATABASE_ID>
FDB030496
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(O)C(CC=O)SCC([N+])C(=O)NCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9H2,1H3,(H,16,21)(H,19,20)/q+1/p-1
> <INCHI_KEY>
XLGVEZUMGDAHMH-UHFFFAOYSA-M
> <FORMULA>
C14H23N2O5S
> <MOLECULAR_WEIGHT>
331.41
> <EXACT_MASS>
331.132768023
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
33.81604523305321
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{1-[(carboxylatomethyl)carbamoyl]-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl}azaniumyl
> <ALOGPS_LOGP>
-0.56
> <JCHEM_LOGP>
-1.2273814628759445
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.30301514125744
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5030351277408744
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9749392488448327
> <JCHEM_POLAR_SURFACE_AREA>
129.59
> <JCHEM_REFRACTIVITY>
93.73539999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[1-(carboxylatomethylcarbamoyl)-2-[(4-hydroxy-1-oxononan-3-yl)sulfanyl]ethyl]ammonio
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030496
> <GENERIC_NAME>
4-hydroxy-2-nonenal-[Cys-Gly] conjugate
$$$$