Mrv1533005141521452D
66 74 0 0 0 0 999 V2000
-0.0592 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1620 -1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -0.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -2.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -4.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -5.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 -4.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -5.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -5.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 -6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 -6.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -5.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 -0.8496 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -2.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -5.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6485 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 -4.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4884 -2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9281 -1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4810 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3156 -0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0696 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4239 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4791 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9910 1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -1.4948 0.0000 N 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
6 7 1 0 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
23 22 1 4 0 0 0
23 24 2 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
28 27 1 4 0 0 0
28 29 2 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 2 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
45 48 1 0 0 0 0
40 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
3 50 2 0 0 0 0
50 51 1 0 0 0 0
39 51 1 0 0 0 0
6 51 1 0 0 0 0
41 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 2 0 0 0 0
59 64 1 0 0 0 0
37 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
39 66 1 0 0 0 0
53 66 1 0 0 0 0
56 65 1 0 0 0 0
8 38 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030887
> <DATABASE_NAME>
foodb
> <SMILES>
CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=[N]5[Mg]5(N34)N3C(=CC1=[N]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31
> <INCHI_IDENTIFIER>
InChI=1S/C55H65N4O6.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;/h12,17,19,21,25,27-30,36,40,51H,1,13-16,18,20,22-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1
> <INCHI_KEY>
BZTAESNMEJBNFU-UHFFFAOYSA-M
> <FORMULA>
C55H64MgN4O6
> <MOLECULAR_WEIGHT>
901.444
> <EXACT_MASS>
900.4676275
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
106.86218916833361
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 17-ethenyl-12-ethyl-13-formyl-8,18,22-trimethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)oxy]propyl}-2,25λ⁴,26λ⁴,27-tetraaza-1-magnesanonacyclo[12.11.1.1¹,¹⁶.0²,⁹.0³,⁷.0⁴,²⁴.0¹¹,²⁶.0²¹,²⁵.0¹⁹,²⁷]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-5-carboxylate
> <ALOGPS_LOGP>
2.40
> <ALOGPS_LOGS>
-6.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
133.33
> <JCHEM_REFRACTIVITY>
275.13750000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.77e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-ethenyl-12-ethyl-13-formyl-8,18,22-trimethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)oxy]propyl}-2,25λ⁴,26λ⁴,27-tetraaza-1-magnesanonacyclo[12.11.1.1¹,¹⁶.0²,⁹.0³,⁷.0⁴,²⁴.0¹¹,²⁶.0²¹,²⁵.0¹⁹,²⁷]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-5-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030887
> <GENERIC_NAME>
geranylgeranyl-chlorophyll b
$$$$