Mrv0541 02241201542D
36 35 0 0 1 0 999 V2000
19.1778 -3.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4587 -2.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7488 -3.3474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0298 -2.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3199 -3.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6009 -2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8911 -3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1720 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4621 -3.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7431 -2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0333 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3142 -3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 -3.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8853 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1755 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 -3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0276 -3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0206 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7581 -4.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3176 -3.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1843 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6133 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3278 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0423 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7567 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4712 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1857 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9001 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6147 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3291 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0436 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0436 -5.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4698 -4.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 -4.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
4 19 1 1 0 0 0
3 20 1 6 0 0 0
21 18 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
20 33 1 0 0 0 0
34 33 2 0 0 0 0
35 22 1 0 0 0 0
36 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028443
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1
> <INCHI_KEY>
ZKRPGPZHULJLKJ-JHRQRACZSA-N
> <FORMULA>
C32H63NO3
> <MOLECULAR_WEIGHT>
509.8475
> <EXACT_MASS>
509.480794887
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
68.54644155941533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide
> <ALOGPS_LOGP>
9.10
> <JCHEM_LOGP>
9.976217813666667
> <ALOGPS_LOGS>
-6.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.235174526466391
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619749059447084
> <JCHEM_PKA_STRONGEST_BASIC>
0.01986668903336941
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
156.57370000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.83e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
C14 cer
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028443
> <GENERIC_NAME>
Cer(d18:1/14:0)
$$$$