15-decarboxy-betanin
  Mrv2104 06072104222D          

 39 42  0  0  1  0            999 V2000
   20.0823  -13.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7961  -12.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7915  -12.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0747  -11.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3608  -12.0355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3637  -12.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4541  -19.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1132  -20.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8790  -19.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8823  -19.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1683  -18.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511  -19.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654  -20.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0784  -21.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0674  -20.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1701  -17.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7525  -17.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7483  -16.4047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.3258  -15.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1078  -15.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1526  -15.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4065  -15.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2066  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7583  -15.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041  -14.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6985  -14.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5832  -15.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0865  -14.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7338  -17.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1091  -20.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5101  -13.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0697  -10.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -11.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5017  -11.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6376  -10.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3257  -16.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1635  -16.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7059  -15.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4862  -14.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 13 14  2  0  0  0  0
 25 28  1  0  0  0  0
  1  2  1  0  0  0  0
 13 15  1  0  0  0  0
  1  6  1  0  0  0  0
 16 29  1  0  0  0  0
  8 30  1  0  0  0  0
 28  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 31  1  1  0  0  0
  4 32  1  1  0  0  0
  3  4  1  0  0  0  0
  5 33  1  6  0  0  0
 11 16  2  0  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
 33 35  1  0  0  0  0
 16 17  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 20 36  1  1  0  0  0
 20 39  1  6  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000416

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1CC\C(C=C1C(O)=O)=C(\[H])/C=[N+]1/C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h2,4-5,7-8,14,17-20,23,26,28-30H,1,3,6,9H2,(H3,27,31,32,33,34)/p+1/t14-,17-,18-,19+,20-,23?/m1/s1

> <INCHI_KEY>
TUFCRSJUUGMVTK-PULKIMFOSA-O

> <FORMULA>
C23H27N2O11

> <MOLECULAR_WEIGHT>
507.471

> <EXACT_MASS>
507.160936118

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.037750471266585706

> <JCHEM_AVERAGE_POLARIZABILITY>
50.394054072683105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2R)-2-carboxy-1-{2-[(4E)-6-carboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-5.004669856647625

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.877038901716226

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6697570829238555

> <JCHEM_PKA_STRONGEST_BASIC>
1.7267817755986503

> <JCHEM_POLAR_SURFACE_AREA>
209.24999999999997

> <JCHEM_REFRACTIVITY>
133.0388

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2R)-2-carboxy-1-{2-[(4E)-2-carboxy-5,6-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$