Cafestol (2-hydroxy-,3,4-epoxide, glutathione conjugate)
  Mrv2104 06072104272D          

 45 49  0  0  1  0            999 V2000
    8.8790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5934   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -3.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0224   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4514   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4514   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1659   -2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3079   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -5.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658   -4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -5.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -6.0669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -6.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639   -7.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -7.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   -8.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639   -8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -6.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -6.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -7.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -7.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -5.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -8.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -8.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -8.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -9.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9627   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5784   -3.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461   -2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  6  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 19  1  0  0  0  0
  2 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  2  0  0  0  0
 30 42  1  0  0  0  0
 16 15  1  0  0  0  0
 16 43  1  1  0  0  0
 16 44  1  6  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000913

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CC(O)C3=C(C(O)C(O3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CC[C@@]13CC(CCC21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N3O11S/c1-28-9-18(35)24-22(15(28)6-7-29-8-14(2-4-19(28)29)30(43,12-29)13-34)23(39)27(44-24)45-11-17(25(40)32-10-21(37)38)33-20(36)5-3-16(31)26(41)42/h14-19,23,27,34-35,39,43H,2-13,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H,41,42)/t14?,15?,16?,17?,18?,19?,23?,27?,28-,29+,30+/m1/s1

> <INCHI_KEY>
CWHSNVYWYFOEQJ-XOOUWMDMSA-N

> <FORMULA>
C30H45N3O11S

> <MOLECULAR_WEIGHT>
655.76

> <EXACT_MASS>
655.277480455

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045632546045327

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34345255860144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[(1S,12S,17R)-6,10,17-trihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5(9)-en-7-yl]sulfanyl}ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-5.0579349096570825

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4825139222806842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.781959152250963

> <JCHEM_PKA_STRONGEST_BASIC>
9.311345895281136

> <JCHEM_POLAR_SURFACE_AREA>
248.96999999999994

> <JCHEM_REFRACTIVITY>
159.88000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(1S,12S,17R)-6,10,17-trihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5(9)-en-7-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$