Mrv0541 02241222562D
100 99 0 0 1 0 999 V2000
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22.4675 -23.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2349 -22.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.8976 -21.9717 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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21.5354 -21.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 -21.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5603 -21.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0371 -20.8303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2231 -20.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6998 -20.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8858 -20.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5951 -21.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3625 -19.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5485 -19.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0252 -19.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2112 -19.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6879 -18.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8739 -18.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3506 -18.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5366 -18.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0134 -17.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1994 -17.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6761 -17.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 -17.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 -16.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5248 -16.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0015 -16.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -15.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3278 -20.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1418 -19.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6651 -20.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4325 -19.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2465 -19.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5372 -18.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3512 -18.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6419 -17.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4559 -17.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7466 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5606 -16.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0839 -16.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7932 -17.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9792 -17.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6885 -18.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8745 -18.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5838 -19.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7698 -19.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4791 -20.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0023 -21.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5722 -22.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0955 -23.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9095 -23.4823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.0438 -24.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7752 -22.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7235 -23.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2468 -23.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0608 -23.8515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.5841 -24.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3981 -24.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9213 -24.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6306 -25.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.7353 -24.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2586 -25.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0726 -25.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5959 -25.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4099 -25.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9332 -26.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7472 -26.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2705 -27.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0845 -26.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3752 -26.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8519 -25.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1426 -24.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6193 -24.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9101 -23.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3868 -22.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6775 -21.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1542 -21.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3515 -23.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1655 -22.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6888 -23.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.4562 -22.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2702 -22.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5609 -21.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3749 -21.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6656 -20.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4796 -20.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7703 -19.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5843 -19.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1076 -19.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8169 -20.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0029 -20.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7122 -21.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8982 -21.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6075 -22.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7935 -22.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5028 -23.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0261 -24.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
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12 13 1 0 0 0 0
13 14 2 0 0 0 0
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16 17 1 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 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
25 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
30 31 1 0 0 0 0
10 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
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44 45 1 0 0 0 0
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47 48 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
1 52 1 0 0 0 0
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74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
59 81 1 6 0 0 0
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82 83 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033231
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33,35-37,39-40,75-77,82H,5-32,34,38,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,39-35-,40-36-/t75-,76+,77+/m0/s1
> <INCHI_KEY>
MXJOJIXCZMAOLW-FHMYPFIKSA-N
> <FORMULA>
C81H152O17P2
> <MOLECULAR_WEIGHT>
1460.0109
> <EXACT_MASS>
1459.050476462
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
178.15894144802826
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.06
> <JCHEM_LOGP>
26.183901411333334
> <ALOGPS_LOGS>
-7.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993
> <JCHEM_REFRACTIVITY>
410.25949999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
83
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.18e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(2R)-2-hydroxy-3-{[hydroxy(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$