2,15,17-tridecarboxy-betanin
  Mrv2104 06072104222D          

 32 35  0  0  1  0            999 V2000
   20.1984  -13.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9124  -12.9024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9078  -12.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1908  -11.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4767  -12.0860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4796  -12.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5695  -19.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950  -20.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9946  -19.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9979  -19.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838  -18.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5665  -19.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2856  -17.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681  -17.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8639  -16.4560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4414  -15.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -15.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682  -15.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5222  -15.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3225  -16.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744  -15.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201  -14.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143  -14.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6993  -15.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2026  -14.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8492  -17.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2909  -21.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6265  -13.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1858  -10.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7576  -11.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6181  -11.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7534  -10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 18 19  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
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 13 26  1  0  0  0  0
  8 27  1  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 28  1  1  0  0  0
  4 29  1  1  0  0  0
  3  4  1  0  0  0  0
  5 30  1  6  0  0  0
 11 13  2  0  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
 30 32  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
PHUB000420

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1CC\C(C=C1)=C(\[H])/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/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1

> <INCHI_KEY>
RFMZQOJPTYAVAR-AWGDKMGJSA-O

> <FORMULA>
C21H27N2O7

> <MOLECULAR_WEIGHT>
419.453

> <EXACT_MASS>
419.181277638

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9313462451608807

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10835050964454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-6-hydroxy-1-{2-[(4E)-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-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>
-1.57

> <JCHEM_LOGP>
-2.3652115827322744

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.200405381234585

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.940575060650726

> <JCHEM_PKA_STRONGEST_BASIC>
8.254160831705668

> <JCHEM_POLAR_SURFACE_AREA>
134.65

> <JCHEM_REFRACTIVITY>
119.90359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-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

$$$$