Mrv1533005141512332D
66 72 0 0 0 0 999 V2000
2.6922 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3002 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 2.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 3.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5056 2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6189 1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6097 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 2.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8682 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8851 2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5081 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2431 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9935 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6800 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0465 1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 0.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 2.6255 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
-4.2316 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 2.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6416 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 1.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 3.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 4.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 3.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 5.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 4.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 3.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 2.3115 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 1.3217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 3.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 4.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 5.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 5.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 6.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 3.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 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
29 31 1 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
34 36 1 0 0 0 0
11 37 1 0 0 0 0
37 38 2 0 0 0 0
8 38 1 0 0 0 0
37 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
41 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
3 54 2 0 0 0 0
55 54 1 4 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 2 0 0 0 0
56 64 1 0 0 0 0
65 63 1 4 0 0 0
50 65 2 0 0 0 0
6 53 1 0 0 0 0
51 66 1 0 0 0 0
47 66 1 0 0 0 0
39 66 2 0 0 0 0
M CHG 1 40 -1
M END
> <DATABASE_ID>
FDB030629
> <DATABASE_NAME>
foodb
> <SMILES>
CCC1=C(CO)C2=CC3=C(C=C)C(C)=C4C=C5N=C(C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5C)C5=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C(=O)[C-]5C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-2;+2/p-1
> <INCHI_KEY>
GTDBMSHAERJYQW-UHFFFAOYSA-M
> <FORMULA>
C55H71MgN4O6
> <MOLECULAR_WEIGHT>
908.501
> <EXACT_MASS>
907.5229513
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
109.39116374335245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14-ethenyl-19-ethyl-18-(hydroxymethyl)-5-(methoxycarbonyl)-9,13,25-trimethyl-4-oxo-8-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1³,²².1⁷,¹⁰.1¹⁷,²⁰.0²,⁶.0¹⁵,²⁴]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide
> <ALOGPS_LOGP>
7.79
> <JCHEM_LOGP>
10.526959800615185
> <ALOGPS_LOGS>
-6.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.809709534746766
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8707854304489926
> <JCHEM_PKA_STRONGEST_BASIC>
7.375129481493096
> <JCHEM_POLAR_SURFACE_AREA>
125.54000000000002
> <JCHEM_REFRACTIVITY>
262.0846000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.77e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-ethenyl-19-ethyl-18-(hydroxymethyl)-5-(methoxycarbonyl)-9,13,25-trimethyl-4-oxo-8-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1³,²².1⁷,¹⁰.1¹⁷,²⁰.0²,⁶.0¹⁵,²⁴]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030629
> <GENERIC_NAME>
71-hydroxychlorophyll a
$$$$