Mrv1652312191900402D          

 33 36  0  0  1  0            999 V2000
   -0.0626   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3663   -4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -6.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0808   -7.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7952   -4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -6.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5097   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -5.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -5.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -5.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1832   -5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7930   -6.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -7.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5259   -7.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -8.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -7.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -6.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6896   -7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918   -6.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398   -7.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -6.1461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3648   -6.6981    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 16 29  1  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
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012504

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1

> <INCHI_KEY>
LLFIMDUWAVPJEJ-IPLAFFEMSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.687

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51334835082804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.204970492

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859298646706513

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644245350899563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698325938373002

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
129.0451

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012504

> <GENERIC_NAME>
Demissidine

$$$$