Mrv0541 02251200312D
56 56 0 0 1 0 999 V2000
-8.5100 5.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7304 4.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5745 4.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7950 3.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 3.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 -0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 -2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -3.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -2.0476 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
-1.4940 -0.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -0.1573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4295 0.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 0.9229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3649 1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 2.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9618 1.4629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1177 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 1.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5586 1.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.3828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2467 0.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 -2.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -0.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4574 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2370 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6401 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7961 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5756 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7315 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5111 -2.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6670 -3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4465 -3.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 -0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 2.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 1.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 0.9077 0.0000 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
21 30 1 0 0 0 0
30 31 1 1 0 0 0
18 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
21 52 1 1 0 0 0
23 53 1 1 0 0 0
26 54 1 1 0 0 0
28 55 1 1 0 0 0
30 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027864
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/t35?,36?,37-,39+,40+,41-,42-/m1/s1
> <INCHI_KEY>
MVGFIPNJBNBHNC-DLQUMWEOSA-N
> <FORMULA>
C42H79NO8
> <MOLECULAR_WEIGHT>
726.0786
> <EXACT_MASS>
725.580568509
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
90.54679027514109
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-9-enamide
> <ALOGPS_LOGP>
8.12
> <JCHEM_LOGP>
9.621735171333334
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.018387268258362
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181766638738331
> <JCHEM_PKA_STRONGEST_BASIC>
0.01939833894412224
> <JCHEM_POLAR_SURFACE_AREA>
148.71
> <JCHEM_REFRACTIVITY>
208.50760000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)octadec-9-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027864
> <GENERIC_NAME>
Galactosylceramide (d18:1/18:1(9Z))
$$$$