Mrv1652307302018532D          

 39 44  0  0  1  0            999 V2000
    0.1402   -0.5589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0859    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8605    1.4821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4436    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7875    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -1.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3656   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.7220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3584    0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.5173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461   -0.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6523    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -4.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2735   -4.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -4.4316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1552   -5.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -4.0192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1552   -2.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -2.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -3.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5842   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -5.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  0  0  0
  6  2  1  6  0  0  0
  8 10  2  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  1  0  0  0
  1 12  1  1  0  0  0
 12 13  2  0  0  0  0
 15 17  1  1  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 24  2  0  0  0  0
 21  5  1  0  0  0  0
 22 18  1  1  0  0  0
 22  1  1  0  0  0  0
 20 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
  6 27  1  0  0  0  0
 32 30  1  0  0  0  0
 32 36  1  0  0  0  0
 30 28  1  0  0  0  0
 36 33  1  0  0  0  0
 28 37  1  0  0  0  0
 33 37  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
 32 38  1  1  0  0  0
 33 34  1  1  0  0  0
 37 35  1  6  0  0  0
 38 39  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015866

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])[C@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
DDEBJBVQDFATPL-MRSAJBKRSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.5574

> <EXACT_MASS>
524.225761994

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.77708492530874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.688472344666667

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173641348180304

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193750968016312

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9047391125934444

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
122.75979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015866

> <GENERIC_NAME>
Gibberellin A38 glucosyl ester

$$$$