Mrv0541 05061310472D
23 23 0 0 0 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 2.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 5 1 0 0 0 0
10 4 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
13 6 1 0 0 0 0
14 4 1 0 0 0 0
14 7 1 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 5 1 0 0 0 0
17 6 1 0 0 0 0
18 10 2 0 0 0 0
19 10 1 0 0 0 0
20 12 2 0 0 0 0
21 12 1 0 0 0 0
22 13 1 0 0 0 0
23 1 1 0 0 0 0
23 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018494
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+
> <INCHI_KEY>
WXEQFJUHQIGKNG-OVCLIPMQSA-N
> <FORMULA>
C13H20N2O8
> <MOLECULAR_WEIGHT>
332.3065
> <EXACT_MASS>
332.121965626
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
31.940223799392157
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid
> <ALOGPS_LOGP>
-1.55
> <JCHEM_LOGP>
-4.160218114882462
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.293281614485597
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8866409555112837
> <JCHEM_PKA_STRONGEST_BASIC>
3.690226902975294
> <JCHEM_POLAR_SURFACE_AREA>
168.91
> <JCHEM_REFRACTIVITY>
77.3521
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018494
> <GENERIC_NAME>
Mytilin A
$$$$