Mrv0541 05061312212D          

 38 39  0  0  0  0            999 V2000
    0.3216   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.5199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -2.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020927

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)

> <INCHI_KEY>
GLUWKRSBTMPQNR-UHFFFAOYSA-N

> <FORMULA>
C23H34N4O10S

> <MOLECULAR_WEIGHT>
558.602

> <EXACT_MASS>
558.199564018

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3710438886517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-5.6333660238243946

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.268012707066951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.105160929004213

> <JCHEM_PKA_STRONGEST_BASIC>
7.456519901611581

> <JCHEM_POLAR_SURFACE_AREA>
223.61999999999998

> <JCHEM_REFRACTIVITY>
134.5407

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020927

> <GENERIC_NAME>
Ustiloxin C

$$$$