Mrv1652304022019503D
22 23 0 0 0 0 999 V2000
3.0516 2.2775 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 0.8766 2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 -0.5150 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 2.0749 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 0.7158 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -1.9766 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 0.3589 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -0.7122 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -2.1900 -2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -0.0989 -1.8625 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4431 -0.0320 1.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7443 -3.4435 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 1.0746 -2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 -0.9373 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -1.1230 -2.8164 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.8784 1.5616 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.9355 -4.3506 -2.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 -3.5922 -4.2547 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5185 1.0685 -3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 2.2342 -1.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 -1.8133 3.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -0.7729 3.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 3 0 0 0
4 16 1 0 0 0 0
5 16 2 3 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 6 0 0 0
10 15 1 0 0 0 0
11 14 1 1 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
M CHG 2 16 1 18 -1
M END
> <DATABASE_ID>
FDB097344
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H](NC(=C1)C([O-])=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1
> <INCHI_KEY>
RJIIQBYZGJSODH-QWRGUYRKSA-N
> <FORMULA>
C14H16N2O6
> <MOLECULAR_WEIGHT>
308.29
> <EXACT_MASS>
308.100836243
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.734630622009963
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium
> <ALOGPS_LOGP>
0.00
> <JCHEM_LOGP>
-4.120196724471745
> <ALOGPS_LOGS>
-3.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6996592335930973
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1199313711687036
> <JCHEM_PKA_STRONGEST_BASIC>
0.08164305732449562
> <JCHEM_POLAR_SURFACE_AREA>
129.77
> <JCHEM_REFRACTIVITY>
98.0534
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-1lambda5-pyrrolidin-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097344
> <GENERIC_NAME>
Proline-betaxanthin
$$$$