Pelargonidin 3-O-sambubioside
  Mrv2104 06072104312D          

 41 45  0  0  1  0            999 V2000
   -5.0014   -3.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7160   -4.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -2.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8581   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0002    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -3.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0001   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -4.1252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291   -4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8581   -4.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2870   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -2.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2870   -3.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
PHUB001641

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(O)[C@H](O)CO[C@@H](O[C@H]2[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21-,22-,24-,25+,26+/m1/s1

> <INCHI_KEY>
NKUOSFBSKVBOJC-DYZYZCFYSA-O

> <FORMULA>
C26H29O14

> <MOLECULAR_WEIGHT>
565.503

> <EXACT_MASS>
565.155182034

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1649928080887051

> <JCHEM_AVERAGE_POLARIZABILITY>
55.03268513230559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.7727999999999998

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.53584850251754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396815373654077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826262494

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
140.72740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$