Mrv2104 06072104362D          

 35 39  0  0  0  0            999 V2000
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   -2.6809    5.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    4.7494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0378    4.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    4.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    5.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186    4.5521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3716    3.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9251    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    3.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7763    5.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    5.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    2.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  1  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002092

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CCC[C@](C)([C@H]1CCC13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25?,26-/s2

> <INCHI_KEY>
UWKMRMSZJBDGGY-MOIQRYKQNA-N

> <FORMULA>
C26H38O9

> <MOLECULAR_WEIGHT>
494.581

> <EXACT_MASS>
494.251582804

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997786879236056

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80174918191549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.700737443999999

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212676286219022

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3583730279871107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9239247176092089

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
121.19029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$