maslinic acid (3-O-trans-p-Coumaroyl-)
  Mrv2104 06072104192D          
  Mrv0541 01101311512D          
 45 50  0  0  0  0            999 V2000
    1.7861    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -4.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000177

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-

> <INCHI_KEY>
KWLOAKAXMOYBRK-GDNBJRDFNA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984593842574828

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7600525679785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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-carboxylic acid

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
8.250255222666667

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398599447383965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744249566514599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748220896893993

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
176.5346

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$