Mrv0541 02241216082D          

 45 50  0  0  0  0            999 V2000
   -4.2912   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -1.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029621

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3

> <INCHI_KEY>
CEMJRABGGWOEJQ-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.98082657207058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.0959542730000003

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.182009815325781

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194715624080324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350024235461521

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.57120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0029621

> <GENERIC_NAME>
Lucyoside Q

> <SYNONYMS>
Lucyoside Q

$$$$