Mrv1652303112019362D          

 53 55  0  0  0  0            999 V2000
10015.242110014.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.527510015.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.955710015.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.815410014.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.527510016.1714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10016.669410014.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.955710016.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.101410015.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.815410014.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.339010016.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.809010016.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.815410016.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.669410014.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.383010015.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10016.669410016.5757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.534710013.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510013.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.815410017.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.096610014.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.383010016.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.669410017.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.534710012.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.103510012.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510014.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.529510017.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510017.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.812310015.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.096610014.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.823610012.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.250310012.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.675310013.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510014.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510018.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510017.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.821610011.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.250310011.6348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.677410015.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.675310017.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510016.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.107610012.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.115810011.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.534710011.2194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.963910011.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.963410014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.677410016.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.105510016.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.360710011.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.534710010.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.249410015.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.395110016.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.867310016.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.250310013.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10015.242110015.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  3 53  1  1  0  0  0
  4  8  1  6  0  0  0
  5 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 13  1  1  0  0  0
  9 16  1  6  0  0  0
 14 19  1  6  0  0  0
 15 21  1  6  0  0  0
 16 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 25  1  6  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 52  1  1  0  0  0
 24 31  2  0  0  0  0
 26 33  2  0  0  0  0
 34 38  1  1  0  0  0
 35 40  1  6  0  0  0
 35 41  1  0  0  0  0
 36 43  1  1  0  0  0
 37 44  1  6  0  0  0
 39 46  1  1  0  0  0
 40 47  1  0  0  0  0
 42 48  1  6  0  0  0
 44 49  1  0  0  0  0
 45 50  1  6  0  0  0
 45 51  1  1  0  0  0
 34 39  1  0  0  0  0
 39 45  1  0  0  0  0
 45 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 24  1  0  0  0  0
 24 17  1  0  0  0  0
 17  9  1  0  0  0  0
  9  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 26  1  0  0  0  0
 26 34  1  0  0  0  0
  7  3  1  0  0  0  0
  7 15  1  0  0  0  0
 15 20  1  0  0  0  0
 20 14  1  0  0  0  0
 14  6  1  0  0  0  0
  6  3  1  0  0  0  0
 22 29  1  0  0  0  0
 29 35  1  0  0  0  0
 35 42  1  0  0  0  0
 42 36  1  0  0  0  0
 36 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015812

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.9268

> <EXACT_MASS>
733.461241235

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
78.51174002042384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
186.03709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015812

> <GENERIC_NAME>
Gelatin

$$$$