2,17-didecarboxy-isobetanin
  Mrv2104 06072104222D          

 35 38  0  0  1  0            999 V2000
   20.0999  -13.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8144  -13.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8098  -12.2003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0923  -11.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3777  -12.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3806  -13.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4685  -20.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724  -20.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8947  -20.0643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8980  -19.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1834  -18.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4655  -19.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6080  -20.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6038  -21.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3251  -20.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852  -17.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7681  -17.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7639  -16.5795    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.3410  -15.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1228  -16.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1685  -15.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4227  -16.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2234  -16.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7756  -15.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5212  -14.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7149  -14.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6012  -15.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1041  -14.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1683  -21.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5290  -13.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0872  -10.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6581  -11.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5206  -11.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6539  -10.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5532  -19.5795    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
 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  6  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000418

> <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?/m0/s1

> <INCHI_KEY>
XEDJMNDIFSUTPP-GMYKNNPYSA-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>
47.149249569439704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-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>
-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-[(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

$$$$