Cer(d20:0/22:2(6Z,13Z))
Mrv1652312181822112D
46 45 0 0 1 0 999 V2000
11.5317 9.5814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2462 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9607 9.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5317 8.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8172 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8172 10.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1031 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3889 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9607 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2466 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 9.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8268 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8268 7.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1127 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3986 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9703 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2562 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
4 24 1 0 0 0 0
5 1 1 0 0 0 0
5 6 1 0 0 0 0
5 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 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
41 42 1 0 0 0 0
42 43 1 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
M END
> <DATABASE_ID>
BMDB0063624
> <DATABASE_NAME>
bmdb
> <SMILES>
CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1
> <INCHI_KEY>
ABZIJOKCYYZWFJ-QWKKJKGWSA-N
> <FORMULA>
C42H81NO3
> <MOLECULAR_WEIGHT>
648.114
> <EXACT_MASS>
647.621645472
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
87.43384307527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide
> <ALOGPS_LOGP>
10.44
> <JCHEM_LOGP>
13.904075347000003
> <ALOGPS_LOGS>
-7.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.485512961649924
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80948204975812
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0434456192420374
> <JCHEM_POLAR_SURFACE_AREA>
69.56
> <JCHEM_REFRACTIVITY>
203.85429999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063624
> <GENERIC_NAME>
Cer(d20:0/22:2(6Z,13Z))
$$$$