Prebetanin
  Mrv2104 02162410012D          

 43 46  0  0  1  0            999 V2000
   15.3497   -5.6091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2184   -9.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9311   -8.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007  -10.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -8.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -6.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2184   -6.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8482   -9.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8482  -10.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441   -6.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818   -6.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0724   -5.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0484   -4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4027  -15.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864  -14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9809  -14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646  -15.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1192  -10.8389    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.8355  -14.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3392  -10.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3462   -9.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6131  -10.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9241   -9.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1297   -9.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6404   -9.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9171  -10.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6228  -10.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -8.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5021   -8.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5021   -7.2642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9311   -7.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2184   -6.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1192  -11.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4354  -10.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8355  -12.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6474   -6.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8355  -12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1192  -13.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5482  -13.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1192  -14.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5482  -14.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4027  -14.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646  -14.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
 28  2  1  1  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  2  0  0  0  0
  9 34  1  0  0  0  0
 10 36  1  0  0  0  0
 14 42  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 33 35  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
  1 11  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
PHUB000422

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p+1/t12-,14+,17-,18-,19+,20-,24-/m1/s1

> <INCHI_KEY>
OZXPZOHWSFDUDY-RYGANQNKSA-O

> <FORMULA>
C24H27N2O16S

> <MOLECULAR_WEIGHT>
631.54

> <EXACT_MASS>
631.107580392

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0340385823740865

> <JCHEM_AVERAGE_POLARIZABILITY>
58.44935566673954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-2-carboxy-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_LOGP>
-3.3037854035066436

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.4023334395030034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3329607925827576

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789960453859023

> <JCHEM_POLAR_SURFACE_AREA>
289.9199999999999

> <JCHEM_REFRACTIVITY>
148.86049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-2-carboxy-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$