Pentacarboxyl porphyrinogen III.mol
Mrv0541 02231219232D
63 63 0 0 0 0 999 V2000
-7.5019 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 7.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 7.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 9.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7875 5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 8.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 6.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 8.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 7.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -7.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -8.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -8.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 9.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2164 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 -4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -6.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -9.2812 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 2 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
6 7 2 0 0 0 0
3 8 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
2 11 1 0 0 0 0
4 13 1 0 0 0 0
14 5 1 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 1 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 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 2 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 2 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 2 0 0 0 0
53 52 1 0 0 0 0
16 54 1 0 0 0 0
20 55 1 0 0 0 0
24 56 1 0 0 0 0
28 57 1 0 0 0 0
32 58 1 0 0 0 0
36 59 1 0 0 0 0
40 60 1 0 0 0 0
44 61 1 0 0 0 0
48 62 1 0 0 0 0
52 63 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00297
> <DATABASE_NAME>
LMDB
> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
> <INCHI_KEY>
ACTIUHUUMQJHFO-NBZSDRGLSA-N
> <FORMULA>
C59H90O4
> <MOLECULAR_WEIGHT>
863.3435
> <EXACT_MASS>
862.683911368
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
111.4334393116442
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
9.94
> <JCHEM_LOGP>
17.156128291
> <ALOGPS_LOGS>
-6.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
286.60519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ubisemiquinone
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00297
> <GENERIC_NAME>
Coenzyme Q10
$$$$