Mrv0541 02241223292D          

 42 46  0  0  0  0            999 V2000
   -1.0209   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021   -3.6805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8165   -3.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165   -2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1020   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -4.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -6.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -6.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -5.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -5.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -5.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
  7 20  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 41 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
CHEM023830

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1

> <INCHI_KEY>
VZPBBOAZFCREMQ-SHPGVJHPSA-O

> <FORMULA>
C30H27O12

> <MOLECULAR_WEIGHT>
579.5282

> <EXACT_MASS>
579.150251328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.434026676022974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.0851

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.53036967202837

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396386122917065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
199.51

> <JCHEM_REFRACTIVITY>
155.82520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pelargonidin 3-p-coumarylglucoside

$$$$