2-decarboxybetanin
  Mrv2104 06072104222D          

 39 42  0  0  1  0            999 V2000
   20.4379  -14.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1519  -14.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1473  -13.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4303  -13.0781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7163  -13.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7192  -14.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8092  -21.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5126  -21.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2343  -21.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2376  -20.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5235  -20.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8062  -20.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2204  -21.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9471  -21.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4334  -22.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4223  -21.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9429  -22.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6637  -21.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5253  -19.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1078  -18.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036  -17.8655    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.6810  -16.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4630  -17.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5079  -16.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7619  -17.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5621  -17.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1139  -16.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8597  -16.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0539  -15.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9389  -16.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421  -15.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0889  -18.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980  -22.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8660  -14.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4253  -12.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972  -13.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8576  -13.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9930  -12.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8924  -20.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 24 25  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
  9 14  1  6  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 13 15  2  0  0  0  0
 28 31  1  0  0  0  0
  1  2  1  0  0  0  0
 13 16  1  0  0  0  0
  1  6  1  0  0  0  0
 19 32  1  0  0  0  0
 14 17  1  0  0  0  0
  8 33  1  0  0  0  0
 31  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 34  1  1  0  0  0
 14 18  2  0  0  0  0
  4 35  1  1  0  0  0
  3  4  1  0  0  0  0
  5 36  1  6  0  0  0
 11 19  2  0  0  0  0
  3 37  1  6  0  0  0
  4  5  1  0  0  0  0
 36 38  1  0  0  0  0
 19 20  1  0  0  0  0
  9 39  1  1  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
PHUB000410

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17-,18-,19+,20-,23?/m1/s1

> <INCHI_KEY>
LHFIVCHVGBRMCE-MYXJXEHFSA-O

> <FORMULA>
C23H27N2O11

> <MOLECULAR_WEIGHT>
507.471

> <EXACT_MASS>
507.160936118

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015952798082073283

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32445627000686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(2R,4E)-2,6-dicarboxy-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>
-0.89

> <JCHEM_LOGP>
-5.068602060471745

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.915767447074339

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4646944124372534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907908

> <JCHEM_POLAR_SURFACE_AREA>
209.24999999999997

> <JCHEM_REFRACTIVITY>
133.0388

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(2R,4E)-2,6-dicarboxy-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

$$$$