Mrv2104 08242108582D          

 51 55  0  0  1  0            999 V2000
   -0.4784   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7488   -0.4193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0152    0.3614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4722    0.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6628    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5870   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    0.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7653    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1269    0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3154   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    0.3807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    1.4391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3998    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2325    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    3.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    3.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    1.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1699    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    2.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -1.8212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  6  0  0  0
 17 39  1  6  0  0  0
 11 40  1  6  0  0  0
 40 41  1  0  0  0  0
 10 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
  9 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000007

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1

> <INCHI_KEY>
AQFATIOBERWBDY-LNQSNDDKSA-N

> <FORMULA>
C31H46O18S2

> <MOLECULAR_WEIGHT>
770.81

> <EXACT_MASS>
770.212556989

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9637832941690014

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05199218491356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.9550802069397448

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.674059520505966

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2947555587453943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6863997970983317

> <JCHEM_POLAR_SURFACE_AREA>
287.02

> <JCHEM_REFRACTIVITY>
167.43670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$