Mrv2104 06072104352D          

 45 50  0  0  1  0            999 V2000
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   21.5220   -5.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3699  -11.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989  -13.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9410  -13.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6555  -15.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989   -8.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6032   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1974   -8.4718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9504   -7.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1009   -9.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989  -10.7629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5329   -8.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9612   -9.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1539   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1126   -7.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5541   -6.9878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0652   -8.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6032  -10.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1539  -10.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6904   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4268   -7.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6841   -8.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9473   -6.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7346   -6.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4106  -10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0844  -12.0004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.7989  -14.0629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5134  -14.4754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5134  -15.3004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.3699  -15.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34  1  1  1  0  0  0
  2 32  1  0  0  0  0
  3 32  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002064

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18?,19?,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
OMHUCGDTACNQEX-YXHQYMSVSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9961326780334455

> <JCHEM_AVERAGE_POLARIZABILITY>
67.24138578645696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.106859708000001

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.089846159462981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590477835538766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
153.7182999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$