Vulgaxanthin I
  Mrv2104 06072104222D          

 24 24  0  0  1  0            999 V2000
   14.2457  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289  -12.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8199  -12.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893   -9.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759  -10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6659   -6.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -13.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626   -9.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893   -6.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591  -12.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3896  -12.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -11.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591  -12.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896  -12.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457  -13.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031  -13.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -10.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6727   -9.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9626  -10.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6727   -8.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  6  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000432

> <DATABASE_NAME>
phytohub

> <SMILES>
NC(=O)CC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1

> <INCHI_KEY>
PDBJJFJKNSKTSW-IRFVBRLPSA-N

> <FORMULA>
C14H17N3O7

> <MOLECULAR_WEIGHT>
339.304

> <EXACT_MASS>
339.106649899

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0353147134266703

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925643850186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-4.555112066917078

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6549324369940064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.647127728943454

> <JCHEM_PKA_STRONGEST_BASIC>
8.591694046417878

> <JCHEM_POLAR_SURFACE_AREA>
179.38000000000002

> <JCHEM_REFRACTIVITY>
80.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-3-carbamoyl-1-carboxypropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$