Mrv1533004171507232D          

 44 45  0  0  0  0            999 V2000
    1.9370   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -4.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247559

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

> <INCHI_KEY>
XDHNQDDQEHDUTM-UHFFFAOYSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07041636908505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.081522923

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36775477175016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6894535546142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344085907907704

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
174.52820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0247559

> <GENERIC_NAME>
Bafilomycin A1

$$$$