Mrv0541 05311207092D
31 30 0 0 0 0 999 V2000
10.1490 4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 3.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4485 5.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8789 4.8196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0476 3.4164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7481 4.3519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9886 5.9110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0983 4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0688 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 6.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4190 5.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 2.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 4.9755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 5.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 4.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 4.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8283 3.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 2.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9084 6.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2587 7.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3388 4.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 4.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 3.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 6.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
7 16 1 6 0 0 0
8 17 1 6 0 0 0
9 18 1 1 0 0 0
18 11 2 0 0 0 0
10 19 1 1 0 0 0
19 12 2 0 0 0 0
11 20 1 4 0 0 0
12 21 1 4 0 0 0
22 13 2 0 0 0 0
23 13 1 0 0 0 0
24 14 2 0 0 0 0
25 14 1 0 0 0 0
26 15 2 0 0 0 0
27 15 1 0 0 0 0
7 28 1 6 0 0 0
8 29 1 6 0 0 0
9 30 1 1 0 0 0
10 31 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001376
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](C)(N)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCC[C@@]([H])(N)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
> <INCHI_KEY>
FMNCPUGORYYCEM-QCLAVDOMSA-N
> <FORMULA>
C15H26N4O8
> <MOLECULAR_WEIGHT>
390.3889
> <EXACT_MASS>
390.175063828
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
37.826119524219536
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,6S)-2-amino-6-{[(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}heptanedioic acid
> <ALOGPS_LOGP>
-3.71
> <JCHEM_LOGP>
-5.669918056461695
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.367249884332346
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9136490459727824
> <JCHEM_PKA_STRONGEST_BASIC>
9.851624304304286
> <JCHEM_POLAR_SURFACE_AREA>
229.11999999999998
> <JCHEM_REFRACTIVITY>
90.068
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-2-amino-6-{[(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}heptanedioic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20573
> <GENERIC_NAME>
L-Ala-D-Glu-meso-A2pm
$$$$