Mrv1652305201900542D
40 41 0 0 0 0 999 V2000
4.2478 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -10.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 -10.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3912 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -6.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1057 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5346 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2491 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5346 -6.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9635 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6780 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6780 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3925 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1070 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3925 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8214 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5359 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2504 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9648 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6793 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3938 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2504 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3938 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1082 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8227 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9813 -7.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8228 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1082 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5688 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1082 -9.8796 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
6 1 1 0 0 0 0
7 1 1 0 0 0 0
8 1 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 10 2 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 2 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 23 1 0 0 0 0
26 24 2 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 28 1 0 0 0 0
30 29 2 0 0 0 0
31 30 1 0 0 0 0
32 28 1 0 0 0 0
33 31 1 0 0 0 0
34 31 2 0 0 0 0
35 34 1 0 0 0 0
36 33 1 0 0 0 0
37 35 1 0 0 0 0
38 37 1 0 0 0 0
38 33 1 0 0 0 0
39 33 1 0 0 0 0
40 34 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01515
> <DATABASE_NAME>
YMDB
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
> <INCHI_KEY>
OENHQHLEOONYIE-KBPBZLIPSA-N
> <FORMULA>
C40H56
> <MOLECULAR_WEIGHT>
536.8726
> <EXACT_MASS>
536.438201792
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
70.97763114319031
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
> <ALOGPS_LOGP>
9.72
> <JCHEM_LOGP>
11.124081100000001
> <ALOGPS_LOGS>
-6.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
191.61180000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.91e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01515
> <GENERIC_NAME>
beta-Carotene
> <SYNONYMS>
.beta. Carotene; .beta.,.beta.-Carotene; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene); all-E-b-Carotene; all-E-beta-Carotene; all-epsilon-beta-Carotene; all-trans-β all-trans-b-Carotene; all-trans-beta-Carotene; b-Carotene; beta-Carotene; beta-Carotene, all-trans-; beta-Karotin; beta,beta-Carotene; Betacarotene; Carotaben; Carotene; CAROTENE, β CAROTENE, beta; Karotin; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Provitamin A; Rovimix b-carotene; Serlabo; Solatene; trans-beta-Carotene
$$$$