Mrv2104 05242323272D
41 42 0 0 0 0 999 V2000
-12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 14.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3895 14.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9631 23.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9025 23.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1473 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7184 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8618 25.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
5 34 1 0 0 0 0
6 35 1 0 0 0 0
7 39 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
10 40 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
16 30 2 0 0 0 0
17 31 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 2 0 0 0 0
21 33 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 32 1 0 0 0 0
24 26 2 0 0 0 0
24 33 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 36 1 0 0 0 0
29 40 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
36 41 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333847
> <DATABASE_NAME>
NP-MRD
> <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)CC(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
> <INCHI_KEY>
DMASLKHVQRHNES-QQGJMDNJNA-N
> <FORMULA>
C40H56O
> <MOLECULAR_WEIGHT>
552.887
> <EXACT_MASS>
552.433116423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
97
> <JCHEM_AVERAGE_POLARIZABILITY>
72.96418724885702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,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-3-en-1-ol
> <JCHEM_LOGP>
9.737362572999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137
> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
193.2813
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-cryptoxanthin
> <JCHEM_VEBER_RULE>
1
$$$$