Mrv0541 05061308222D
44 47 0 0 0 0 999 V2000
-1.2346 -2.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9017 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 -2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -2.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4880 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -4.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -5.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -3.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -4.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9070 -4.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2341 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9459 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1844 -0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -3.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 -4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7709 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9480 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1824 0.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3615 -1.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
23 21 2 0 0 0 0
24 22 2 0 0 0 0
29 1 1 0 0 0 0
29 15 2 0 0 0 0
29 17 1 0 0 0 0
30 2 1 0 0 0 0
30 16 2 0 0 0 0
30 18 1 0 0 0 0
31 3 1 0 0 0 0
31 19 2 0 0 0 0
31 21 1 0 0 0 0
32 4 1 0 0 0 0
32 20 2 0 0 0 0
32 22 1 0 0 0 0
33 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
34 28 1 0 0 0 0
35 5 1 0 0 0 0
35 6 1 0 0 0 0
35 25 1 0 0 0 0
36 7 1 0 0 0 0
36 8 1 0 0 0 0
36 27 1 0 0 0 0
37 9 1 0 0 0 0
37 28 1 0 0 0 0
38 10 1 0 0 0 0
38 26 1 0 0 0 0
39 23 1 0 0 0 0
39 36 1 0 0 0 0
39 37 1 0 0 0 0
40 24 1 0 0 0 0
40 35 1 0 0 0 0
40 38 1 0 0 0 0
41 33 1 0 0 0 0
42 37 1 0 0 0 0
43 34 1 0 0 0 0
43 39 1 0 0 0 0
44 38 1 0 0 0 0
44 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013990
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+
> <INCHI_KEY>
WBXYNQBROQPCES-CIGGGVHVSA-N
> <FORMULA>
C40H56O4
> <MOLECULAR_WEIGHT>
600.8702
> <EXACT_MASS>
600.41786028
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
74.36293976733754
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
> <ALOGPS_LOGP>
8.20
> <JCHEM_LOGP>
7.257461110666667
> <ALOGPS_LOGS>
-6.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.155475980277217
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692463330746836
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802
> <JCHEM_POLAR_SURFACE_AREA>
62.22
> <JCHEM_REFRACTIVITY>
192.327
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.64e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013990
> <GENERIC_NAME>
Cucurbitaxanthin B
$$$$