17-decarboxy-isobetanin
  Mrv2104 06072104222D          

 40 43  0  0  1  0            999 V2000
   21.4300   -5.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1439   -5.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1393   -4.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4224   -4.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7084   -4.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7113   -5.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8015  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5049  -12.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2265  -12.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2298  -11.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5158  -11.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7985  -11.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9393  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9351  -13.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558  -12.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5176  -10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1000   -9.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0958   -9.0356    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.6733   -7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4553   -8.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5001   -7.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541   -8.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5542   -8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1060   -8.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8518   -7.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0461   -7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9309   -8.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4342   -6.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812  -10.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5008  -13.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8580   -5.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4174   -3.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9894   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8496   -4.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   -3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8846  -12.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6735   -8.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -9.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0541   -8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8336   -7.6750    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  1  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
 16 29  1  0  0  0  0
 13 14  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
 13 15  2  0  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
  9 36  1  6  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 20 37  1  1  0  0  0
 20 40  1  6  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000414

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1C=C\C(C[C@@]1([H])C(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/h1-4,7-8,12,14,17-20,23,26,28-30H,5-6,9H2,(H3,27,31,32,33,34)/p+1/t12-,14+,17+,18+,19-,20+,23?/m0/s1

> <INCHI_KEY>
ODZSVTKJEOTEJA-LQBZLAGRSA-O

> <FORMULA>
C23H27N2O11

> <MOLECULAR_WEIGHT>
507.471

> <EXACT_MASS>
507.160936118

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10502012393301041

> <JCHEM_AVERAGE_POLARIZABILITY>
50.056676097585694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2R)-2-carboxy-1-{2-[(2S,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>
-0.09

> <JCHEM_LOGP>
-7.117726032305117

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7099696957554364

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9196688749437765

> <JCHEM_PKA_STRONGEST_BASIC>
8.116856405880073

> <JCHEM_POLAR_SURFACE_AREA>
209.24999999999997

> <JCHEM_REFRACTIVITY>
131.5634

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

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

$$$$