Mrv0541 02241215012D          

 39 42  0  0  0  0            999 V2000
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    1.8010   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.0557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.0143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6643   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  2  12  -1  17   1
M  END
> <DATABASE_ID>
FDB000497

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)

> <INCHI_KEY>
DHHFDKNIEVKVKS-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.4688

> <EXACT_MASS>
550.143488928

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
52.966166669239726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1284583316632983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4553895880973071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880728

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000497

> <GENERIC_NAME>
Betanin

$$$$