Mrv0541 02251203062D
51 54 0 0 1 0 999 V2000
1.9521 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 -4.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -5.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 -6.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -7.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -8.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 -8.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -8.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 -7.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -7.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -6.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -5.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -5.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -5.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 -6.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -6.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7032 -6.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2433 -7.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9732 -8.0584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7834 -7.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5133 -8.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3235 -8.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8636 -9.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5935 -9.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4155 -9.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9921 -10.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4284 -11.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6813 -10.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7834 -10.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2433 -9.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -9.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -8.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -8.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -7.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8108 -10.7537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1317 -11.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3085 -10.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1272 -10.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6249 -9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4436 -9.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 -8.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7645 -10.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 -6.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6230 -11.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 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 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 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
31 36 1 0 0 0 0
36 37 1 0 0 0 0
28 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
23 41 1 0 0 0 0
33 42 1 0 0 0 0
42 43 1 1 0 0 0
42 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
47 49 1 0 0 0 0
23 50 1 6 0 0 0
42 51 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027523
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)C1CCC2C3CC=C4C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,28,37-38,40-44H,7,10,13,16,19-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1
> <INCHI_KEY>
HZUAPDDXDDVFOX-YEYBIBAWSA-N
> <FORMULA>
C47H76O2
> <MOLECULAR_WEIGHT>
673.1051
> <EXACT_MASS>
672.584531676
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
88.15019180812959
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosa-8,11,14,17-tetraenoate
> <ALOGPS_LOGP>
10.25
> <JCHEM_LOGP>
14.364530966333334
> <ALOGPS_LOGS>
-8.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548734225
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
217.07830000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl icosa-8,11,14,17-tetraenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027523
> <GENERIC_NAME>
CE(20:4(8Z,11Z,14Z,17Z))
$$$$