Mrv2104 06072104312D          

 42 46  0  0  0  0            999 V2000
 9998.9219 9999.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.496810000.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.496810002.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4968 9997.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0676 9999.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.772010000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7833 9996.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0676 9997.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3445 9999.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1995 9997.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3424 9997.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.912310003.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9102 9998.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7720 9997.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4954 9999.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7809 9999.1721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7809 9998.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.4954 9997.9346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2099 9998.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2099 9999.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7716 9999.5880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0571 9999.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0571 9998.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7716 9997.9380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4861 9998.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4861 9999.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.921910002.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.207410001.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.207310000.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.921810000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.200610002.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.486210003.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771610002.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771610002.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.486110001.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.200610002.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.061910001.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.347510002.0619    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9999.632910001.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632910000.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.347310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.061910000.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 26  1  0  0  0  0
 25 26  1  0  0  0  0
 21  6  1  6  0  0  0
 22  9  1  1  0  0  0
 25 10  1  6  0  0  0
 23 11  1  6  0  0  0
 24 14  1  1  0  0  0
 20  1  1  6  0  0  0
 15  2  1  1  0  0  0
 18  4  1  6  0  0  0
 16  5  1  6  0  0  0
 17  8  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 31 12  1  0  0  0  0
  1 30  1  0  0  0  0
 28  3  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 42  6  1  0  0  0  0
 37 34  1  0  0  0  0
 39 27  2  0  0  0  0
 30 40  2  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
PHUB001634

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2

> <INCHI_KEY>
SLCKJKWFULXZBD-UMNGYBOENA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.529

> <EXACT_MASS>
595.165746718

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2719400649281769

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27706591405306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-1.9919000000000002

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369900666728402

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660003787521519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395350416171

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
146.421

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$