Mrv1652305161822162D          

 25 25  0  0  0  0            999 V2000
   -0.3082    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    2.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.6375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1207    2.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  1 13  2  0  0  0  0
 12  7  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 20 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027648

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](\N=C1\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1

> <INCHI_KEY>
VIZAVBQHHMQOQF-KKUJBODISA-N

> <FORMULA>
C14H22N2O8

> <MOLECULAR_WEIGHT>
346.336

> <EXACT_MASS>
346.137615676

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50976044684868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.692494370907386

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.241400912834628

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9090043852309813

> <JCHEM_PKA_STRONGEST_BASIC>
3.6584713178658617

> <JCHEM_POLAR_SURFACE_AREA>
168.91

> <JCHEM_REFRACTIVITY>
81.77089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphyra-334

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mytilin B

> <CAS>
70579-26-9

$$$$