2,17-didecarboxy-betanin
  Mrv2104 06072104222D          

 35 38  0  0  1  0            999 V2000
   21.4442   -5.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1587   -5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1540   -4.6629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4366   -4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7222   -4.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7251   -5.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8134  -12.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171  -12.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2393  -12.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2426  -11.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5281  -11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8104  -11.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525  -12.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9483  -13.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696  -12.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5299  -10.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1127   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085   -9.0416    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.6857   -7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4675   -8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5131   -7.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7672   -8.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5679   -8.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1200   -8.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8657   -7.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0594   -7.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9455   -8.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4484   -6.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5130  -13.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8732   -5.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4316   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0027   -4.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8648   -4.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9985   -3.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8978  -12.0413    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  8  1  0  0  0  0
  9 13  1  6  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
 25 28  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 13 14  1  0  0  0  0
  8 29  1  0  0  0  0
 28  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 30  1  1  0  0  0
 13 15  2  0  0  0  0
  4 31  1  1  0  0  0
  3  4  1  0  0  0  0
  5 32  1  6  0  0  0
 11 16  2  0  0  0  0
  3 33  1  6  0  0  0
  4  5  1  0  0  0  0
 32 34  1  0  0  0  0
 16 17  1  0  0  0  0
  9 35  1  1  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000417

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1C=C\C(C[C@]1([H])C(O)=O)=C\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17-,18-,19+,20-,22?/m1/s1

> <INCHI_KEY>
XEDJMNDIFSUTPP-IASSRYRMSA-O

> <FORMULA>
C22H27N2O9

> <MOLECULAR_WEIGHT>
463.462

> <EXACT_MASS>
463.171106878

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.929909230235789

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87078159017424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(2R,4E)-2-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>
-1.66

> <JCHEM_LOGP>
-6.801663464268776

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.935637018585444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1987714631204307

> <JCHEM_PKA_STRONGEST_BASIC>
8.241827192470987

> <JCHEM_POLAR_SURFACE_AREA>
171.95

> <JCHEM_REFRACTIVITY>
125.73349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(2R,4E)-2-carboxy-2,3-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

$$$$