Showing metabocard for CL(i-13:0/i-17:0/i-19:0/i-14:0) (HMDB0082245)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-05-11 02:30:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:11:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0082245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(i-13:0/i-17:0/i-19:0/i-14:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(i-13:0/i-17:0/i-19:0/i-14:0) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(i-13:0/i-17:0/i-19:0/i-14:0) contains one chain of 11-methyldodecanoic acid at the C1 position, one chain of 15-methylhexadecanoic acid at the C2 position, one chain of 17-methyloctadecanoic acid at the C3 position, one chain of 12-methyltridecanoic acid at the C4 position fatty acids. Cardiolipins are known to be present in all mammalian cells, especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP-DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID: 16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID: 16442164 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))
1'-[1-11-methyldodecanoyl,2-15-methylhexadecanoyl-sn-glycero-3-phospho],3'-[1-17-methyloctadecanoyl,2-12-methyltridecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/i-17:0/i-19:0/i-14:0)
Mrv1652308091900572D
94 93 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))HMDB0082245
RDKit 3D
CL(i-13:0/i-17:0/i-19:0/i-14:0)
231230 0 0 0 0 0 0 0 0999 V2000
-1.0512 0.6959 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1769 4.5816 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 2.9395 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 2.2278 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7977 0.8514 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3914 1.5165 4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 2.8960 3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 3.8496 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 2.4798 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7477 2.8234 5.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 4.1271 5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 4.1588 6.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 4.8493 7.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 6.5269 5.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 5.7785 4.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 6.7752 7.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 6.1817 6.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 8.7144 5.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 8.7361 7.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 8.2677 4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 9.6713 5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 8.3958 6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 6.9238 5.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 9.6771 4.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4071 7.3193 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 8.9209 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0950 10.8370 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4049 8.5995 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8072 2.8044 -6.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 1.4049 -7.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4640 2.1472 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
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26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
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34 35 1 0
35 36 2 0
35 37 1 0
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40 41 1 0
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49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
40 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
23 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
3 96 1 0
3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 0
5102 1 0
6103 1 0
6104 1 0
7105 1 0
7106 1 0
8107 1 0
8108 1 0
9109 1 0
9110 1 0
10111 1 0
10112 1 0
11113 1 0
11114 1 0
12115 1 0
12116 1 0
13117 1 0
13118 1 0
14119 1 0
14120 1 0
15121 1 0
15122 1 0
16123 1 0
16124 1 0
17125 1 0
17126 1 0
18127 1 0
18128 1 0
22129 1 0
22130 1 0
23131 1 1
24132 1 0
24133 1 0
28134 1 0
30135 1 0
30136 1 0
31137 1 0
32138 1 0
33139 1 0
33140 1 0
37141 1 0
39142 1 0
39143 1 0
40144 1 6
41145 1 0
41146 1 0
45147 1 0
45148 1 0
46149 1 0
46150 1 0
47151 1 0
47152 1 0
48153 1 0
48154 1 0
49155 1 0
49156 1 0
50157 1 0
50158 1 0
51159 1 0
51160 1 0
52161 1 0
52162 1 0
53163 1 0
53164 1 0
54165 1 0
55166 1 0
55167 1 0
55168 1 0
56169 1 0
56170 1 0
56171 1 0
60172 1 0
60173 1 0
61174 1 0
61175 1 0
62176 1 0
62177 1 0
63178 1 0
63179 1 0
64180 1 0
64181 1 0
65182 1 0
65183 1 0
66184 1 0
66185 1 0
67186 1 0
67187 1 0
68188 1 0
68189 1 0
69190 1 0
69191 1 0
70192 1 0
70193 1 0
71194 1 0
71195 1 0
72196 1 0
72197 1 0
73198 1 0
74199 1 0
74200 1 0
74201 1 0
75202 1 0
75203 1 0
75204 1 0
79205 1 0
79206 1 0
80207 1 0
80208 1 0
81209 1 0
81210 1 0
82211 1 0
82212 1 0
83213 1 0
83214 1 0
84215 1 0
84216 1 0
85217 1 0
85218 1 0
86219 1 0
86220 1 0
87221 1 0
87222 1 0
88223 1 0
88224 1 0
89225 1 0
90226 1 0
90227 1 0
90228 1 0
91229 1 0
91230 1 0
91231 1 0
M END
3D SDF for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))
1'-[1-11-methyldodecanoyl,2-15-methylhexadecanoyl-sn-glycero-3-phospho],3'-[1-17-methyloctadecanoyl,2-12-methyltridecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/i-17:0/i-19:0/i-14:0)
Mrv1652308091900572D
94 93 0 0 0 0 999 V2000
28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2066 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2066 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3231 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6089 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8948 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1807 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4666 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4666 -6.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7736 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0595 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3454 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6313 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9172 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0045 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2904 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5763 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8621 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8621 -10.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 1 0 0 0
2 7 1 6 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
9 13 1 6 0 0 0
9 14 1 1 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
19 23 1 6 0 0 0
19 24 1 1 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
12 28 1 0 0 0 0
22 60 1 0 0 0 0
13 42 1 0 0 0 0
23 80 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0082245
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-17-13-10-9-11-15-19-28-36-44-52-69(74)82-58-67(89-72(77)55-47-39-30-22-21-26-34-42-50-64(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-31-23-27-35-43-51-65(7)8)88-71(76)54-46-38-29-20-16-12-14-18-25-33-41-49-63(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66-,67-,68-/m1/s1
> <INCHI_KEY>
SNAJDHYSRQEHCL-ODOYRBSSSA-N
> <FORMULA>
C72H140O17P2
> <MOLECULAR_WEIGHT>
1339.843
> <EXACT_MASS>
1338.956577044
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
160.4629929268425
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-hydroxy-3-({hydroxy[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.17
> <JCHEM_LOGP>
22.63835012166667
> <ALOGPS_LOGS>
-7.44
> <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>
236.94999999999996
> <JCHEM_REFRACTIVITY>
365.2911
> <JCHEM_ROTATABLE_BOND_COUNT>
73
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[hydroxy((2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))HMDB0082245
RDKit 3D
CL(i-13:0/i-17:0/i-19:0/i-14:0)
231230 0 0 0 0 0 0 0 0999 V2000
-1.0512 0.6959 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 -0.6181 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -1.6851 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -0.4977 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8034 -1.7674 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -1.8522 3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -1.1377 4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 0.3591 4.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 0.9004 5.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 2.3306 5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 3.3299 5.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 3.5452 3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 4.0676 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 4.1797 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 4.8461 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 4.4110 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 3.0216 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 2.9252 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.6196 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 0.6275 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 1.4582 -2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7597 0.3148 -3.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -0.3212 -4.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2035 -1.6117 -4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -2.5209 -3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2111 -3.9399 -4.6334 P 0 0 0 0 0 5 0 0 0 0 0 0
6.2672 -3.6388 -5.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -4.7338 -5.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 -4.9805 -3.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -6.2390 -3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -7.2459 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2390 -7.4742 -2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5391 -7.0598 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2605 -6.0057 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9328 -5.7012 0.9591 P 0 0 0 0 0 5 0 0 0 0 0 0
7.1904 -5.1971 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -7.0733 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -4.4397 1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 -3.5723 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -2.4009 -0.0944 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8049 -2.8888 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -3.7896 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -4.3394 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -4.0417 -1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -5.3039 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 -6.1019 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 -5.4083 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -6.3964 -2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 -5.7745 -3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 -5.1145 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 -4.5856 -3.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0861 -3.9414 -2.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0257 -3.4807 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2863 -2.8489 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1465 -1.6258 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0965 -2.4635 -4.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -1.6819 1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 -0.4526 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2880 -0.0150 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 0.3783 2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8500 1.4454 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 2.2390 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 3.1078 4.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 3.7201 5.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 4.6352 6.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3290 5.9790 5.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 6.7954 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 8.1637 6.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 8.5547 5.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 8.0430 5.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 8.5809 4.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 8.3545 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 8.9743 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 10.4687 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 8.7605 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.5381 -5.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 0.9218 -5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.4492 -4.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 1.8137 -6.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 2.0199 -6.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 0.7774 -6.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 1.0334 -5.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 -0.2354 -5.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 -0.1365 -5.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 0.1872 -3.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 0.3005 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 0.6132 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 0.7682 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 1.0430 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 2.2930 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 1.1002 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 1.5561 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 0.8316 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 0.6106 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 -0.8875 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -1.7455 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 -2.6682 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -1.3621 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 -0.1407 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 0.3193 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -2.0497 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -2.6288 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -2.9585 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -1.5586 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -1.4161 5.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -1.6084 4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 0.5831 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 0.7396 3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 0.6238 6.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 0.3403 5.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 2.5014 6.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 2.5394 4.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 3.0769 5.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 4.3309 5.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 2.8223 3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 4.4604 3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 5.0324 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 3.3869 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 3.1074 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 4.5661 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 4.9802 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 5.9398 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 5.0930 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 4.5816 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 2.9395 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 2.2278 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 3.7369 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 3.1511 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 0.6076 -3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 -0.4893 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -0.5861 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -2.1217 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 -1.3684 -5.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -4.5273 -4.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -6.2077 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -6.6252 -4.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6056 -6.7312 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -6.9206 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7566 -7.6231 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 -4.0966 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0580 -3.1198 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2283 -2.0455 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 -3.4705 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
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54 55 1 0
54 56 1 0
40 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
23 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
3 96 1 0
3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 0
5102 1 0
6103 1 0
6104 1 0
7105 1 0
7106 1 0
8107 1 0
8108 1 0
9109 1 0
9110 1 0
10111 1 0
10112 1 0
11113 1 0
11114 1 0
12115 1 0
12116 1 0
13117 1 0
13118 1 0
14119 1 0
14120 1 0
15121 1 0
15122 1 0
16123 1 0
16124 1 0
17125 1 0
17126 1 0
18127 1 0
18128 1 0
22129 1 0
22130 1 0
23131 1 1
24132 1 0
24133 1 0
28134 1 0
30135 1 0
30136 1 0
31137 1 0
32138 1 0
33139 1 0
33140 1 0
37141 1 0
39142 1 0
39143 1 0
40144 1 6
41145 1 0
41146 1 0
45147 1 0
45148 1 0
46149 1 0
46150 1 0
47151 1 0
47152 1 0
48153 1 0
48154 1 0
49155 1 0
49156 1 0
50157 1 0
50158 1 0
51159 1 0
51160 1 0
52161 1 0
52162 1 0
53163 1 0
53164 1 0
54165 1 0
55166 1 0
55167 1 0
55168 1 0
56169 1 0
56170 1 0
56171 1 0
60172 1 0
60173 1 0
61174 1 0
61175 1 0
62176 1 0
62177 1 0
63178 1 0
63179 1 0
64180 1 0
64181 1 0
65182 1 0
65183 1 0
66184 1 0
66185 1 0
67186 1 0
67187 1 0
68188 1 0
68189 1 0
69190 1 0
69191 1 0
70192 1 0
70193 1 0
71194 1 0
71195 1 0
72196 1 0
72197 1 0
73198 1 0
74199 1 0
74200 1 0
74201 1 0
75202 1 0
75203 1 0
75204 1 0
79205 1 0
79206 1 0
80207 1 0
80208 1 0
81209 1 0
81210 1 0
82211 1 0
82212 1 0
83213 1 0
83214 1 0
84215 1 0
84216 1 0
85217 1 0
85218 1 0
86219 1 0
86220 1 0
87221 1 0
87222 1 0
88223 1 0
88224 1 0
89225 1 0
90226 1 0
90227 1 0
90228 1 0
91229 1 0
91230 1 0
91231 1 0
M END
PDB for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))HEADER PROTEIN 09-AUG-19 NONE TITLE NULL COMPND MOLECULE: 1'-[1-11-methyldodecanoyl,2-15-methylhexadecanoyl- SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-AUG-19 0 HETATM 1 C UNK 0 54.097 -16.520 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.011 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.224 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.081 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.560 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.383 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.467 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.429 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.849 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.849 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.307 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.763 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.307 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.383 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.050 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.717 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.051 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.718 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.385 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.052 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.719 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.386 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.386 -8.306 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.470 -11.367 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 29.137 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 27.804 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.471 -12.139 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.138 -11.367 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 25.138 -12.907 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 38.507 -18.344 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 35.841 -18.344 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 33.175 -18.344 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 30.509 -18.344 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 27.843 -18.344 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 25.177 -18.344 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.511 -18.344 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 19.845 -18.344 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 17.179 -18.344 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 17.179 -16.804 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 25.876 -19.148 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 3 6 7 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 10 13 14 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 42 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 20 23 24 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 60 CONECT 23 19 80 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 13 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 22 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 23 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 MASTER 0 0 0 0 0 0 0 0 94 0 186 0 END 3D PDB for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))COMPND HMDB0082245 HETATM 1 C1 UNL 1 -1.051 0.696 -1.247 1.00 0.00 C HETATM 2 C2 UNL 1 -0.774 -0.618 -0.542 1.00 0.00 C HETATM 3 C3 UNL 1 -1.578 -1.685 -1.217 1.00 0.00 C HETATM 4 C4 UNL 1 -1.051 -0.498 0.956 1.00 0.00 C HETATM 5 C5 UNL 1 -0.803 -1.767 1.678 1.00 0.00 C HETATM 6 C6 UNL 1 -1.032 -1.852 3.113 1.00 0.00 C HETATM 7 C7 UNL 1 -0.245 -1.138 4.128 1.00 0.00 C HETATM 8 C8 UNL 1 -0.132 0.359 4.035 1.00 0.00 C HETATM 9 C9 UNL 1 0.544 0.900 5.272 1.00 0.00 C HETATM 10 C10 UNL 1 0.836 2.331 5.352 1.00 0.00 C HETATM 11 C11 UNL 1 -0.216 3.330 5.153 1.00 0.00 C HETATM 12 C12 UNL 1 -0.830 3.545 3.840 1.00 0.00 C HETATM 13 C13 UNL 1 0.121 4.068 2.782 1.00 0.00 C HETATM 14 C14 UNL 1 -0.624 4.180 1.479 1.00 0.00 C HETATM 15 C15 UNL 1 0.085 4.846 0.377 1.00 0.00 C HETATM 16 C16 UNL 1 1.376 4.411 -0.122 1.00 0.00 C HETATM 17 C17 UNL 1 1.522 3.022 -0.694 1.00 0.00 C HETATM 18 C18 UNL 1 2.953 2.925 -1.242 1.00 0.00 C HETATM 19 C19 UNL 1 3.257 1.620 -1.856 1.00 0.00 C HETATM 20 O1 UNL 1 2.538 0.627 -1.619 1.00 0.00 O HETATM 21 O2 UNL 1 4.321 1.458 -2.697 1.00 0.00 O HETATM 22 C20 UNL 1 4.760 0.315 -3.359 1.00 0.00 C HETATM 23 C21 UNL 1 3.721 -0.321 -4.244 1.00 0.00 C HETATM 24 C22 UNL 1 4.204 -1.612 -4.842 1.00 0.00 C HETATM 25 O3 UNL 1 4.695 -2.521 -3.907 1.00 0.00 O HETATM 26 P1 UNL 1 5.211 -3.940 -4.633 1.00 0.00 P HETATM 27 O4 UNL 1 6.267 -3.639 -5.692 1.00 0.00 O HETATM 28 O5 UNL 1 3.905 -4.734 -5.375 1.00 0.00 O HETATM 29 O6 UNL 1 5.876 -4.980 -3.501 1.00 0.00 O HETATM 30 C23 UNL 1 5.319 -6.239 -3.570 1.00 0.00 C HETATM 31 C24 UNL 1 5.875 -7.246 -2.638 1.00 0.00 C HETATM 32 O7 UNL 1 7.239 -7.474 -2.833 1.00 0.00 O HETATM 33 C25 UNL 1 5.539 -7.060 -1.188 1.00 0.00 C HETATM 34 O8 UNL 1 6.260 -6.006 -0.678 1.00 0.00 O HETATM 35 P2 UNL 1 5.933 -5.701 0.959 1.00 0.00 P HETATM 36 O9 UNL 1 7.190 -5.197 1.606 1.00 0.00 O HETATM 37 O10 UNL 1 5.358 -7.073 1.707 1.00 0.00 O HETATM 38 O11 UNL 1 4.757 -4.440 1.017 1.00 0.00 O HETATM 39 C26 UNL 1 5.049 -3.572 -0.007 1.00 0.00 C HETATM 40 C27 UNL 1 4.042 -2.401 -0.094 1.00 0.00 C HETATM 41 C28 UNL 1 2.805 -2.889 -0.714 1.00 0.00 C HETATM 42 O12 UNL 1 2.027 -3.790 0.059 1.00 0.00 O HETATM 43 C29 UNL 1 0.922 -4.339 -0.603 1.00 0.00 C HETATM 44 O13 UNL 1 0.658 -4.042 -1.778 1.00 0.00 O HETATM 45 C30 UNL 1 0.065 -5.304 0.125 1.00 0.00 C HETATM 46 C31 UNL 1 -0.853 -6.102 -0.704 1.00 0.00 C HETATM 47 C32 UNL 1 -1.912 -5.408 -1.484 1.00 0.00 C HETATM 48 C33 UNL 1 -2.710 -6.396 -2.313 1.00 0.00 C HETATM 49 C34 UNL 1 -3.803 -5.774 -3.099 1.00 0.00 C HETATM 50 C35 UNL 1 -4.885 -5.115 -2.279 1.00 0.00 C HETATM 51 C36 UNL 1 -5.903 -4.586 -3.294 1.00 0.00 C HETATM 52 C37 UNL 1 -7.086 -3.941 -2.633 1.00 0.00 C HETATM 53 C38 UNL 1 -8.026 -3.481 -3.718 1.00 0.00 C HETATM 54 C39 UNL 1 -9.286 -2.849 -3.248 1.00 0.00 C HETATM 55 C40 UNL 1 -9.146 -1.626 -2.412 1.00 0.00 C HETATM 56 C41 UNL 1 -10.097 -2.464 -4.495 1.00 0.00 C HETATM 57 O14 UNL 1 4.035 -1.682 1.088 1.00 0.00 O HETATM 58 C42 UNL 1 4.699 -0.453 1.183 1.00 0.00 C HETATM 59 O15 UNL 1 5.288 -0.015 0.140 1.00 0.00 O HETATM 60 C43 UNL 1 4.781 0.378 2.415 1.00 0.00 C HETATM 61 C44 UNL 1 5.850 1.445 2.245 1.00 0.00 C HETATM 62 C45 UNL 1 6.091 2.239 3.448 1.00 0.00 C HETATM 63 C46 UNL 1 4.978 3.108 4.007 1.00 0.00 C HETATM 64 C47 UNL 1 5.493 3.720 5.284 1.00 0.00 C HETATM 65 C48 UNL 1 4.699 4.635 6.061 1.00 0.00 C HETATM 66 C49 UNL 1 4.329 5.979 5.442 1.00 0.00 C HETATM 67 C50 UNL 1 3.605 6.795 6.496 1.00 0.00 C HETATM 68 C51 UNL 1 3.256 8.164 6.179 1.00 0.00 C HETATM 69 C52 UNL 1 2.315 8.555 5.123 1.00 0.00 C HETATM 70 C53 UNL 1 0.914 8.043 5.283 1.00 0.00 C HETATM 71 C54 UNL 1 -0.064 8.581 4.297 1.00 0.00 C HETATM 72 C55 UNL 1 0.219 8.355 2.855 1.00 0.00 C HETATM 73 C56 UNL 1 -0.888 8.974 2.006 1.00 0.00 C HETATM 74 C57 UNL 1 -0.951 10.469 2.281 1.00 0.00 C HETATM 75 C58 UNL 1 -0.654 8.761 0.551 1.00 0.00 C HETATM 76 O16 UNL 1 3.239 0.538 -5.265 1.00 0.00 O HETATM 77 C59 UNL 1 1.931 0.922 -5.301 1.00 0.00 C HETATM 78 O17 UNL 1 1.195 0.449 -4.360 1.00 0.00 O HETATM 79 C60 UNL 1 1.316 1.814 -6.310 1.00 0.00 C HETATM 80 C61 UNL 1 -0.149 2.020 -6.008 1.00 0.00 C HETATM 81 C62 UNL 1 -0.969 0.777 -6.100 1.00 0.00 C HETATM 82 C63 UNL 1 -2.401 1.033 -5.639 1.00 0.00 C HETATM 83 C64 UNL 1 -3.162 -0.235 -5.762 1.00 0.00 C HETATM 84 C65 UNL 1 -4.600 -0.137 -5.225 1.00 0.00 C HETATM 85 C66 UNL 1 -4.468 0.187 -3.762 1.00 0.00 C HETATM 86 C67 UNL 1 -5.791 0.301 -3.028 1.00 0.00 C HETATM 87 C68 UNL 1 -5.392 0.613 -1.577 1.00 0.00 C HETATM 88 C69 UNL 1 -6.574 0.768 -0.673 1.00 0.00 C HETATM 89 C70 UNL 1 -6.154 1.043 0.756 1.00 0.00 C HETATM 90 C71 UNL 1 -5.341 2.293 0.918 1.00 0.00 C HETATM 91 C72 UNL 1 -7.328 1.100 1.690 1.00 0.00 C HETATM 92 H1 UNL 1 -1.146 1.556 -0.595 1.00 0.00 H HETATM 93 H2 UNL 1 -0.211 0.832 -1.977 1.00 0.00 H HETATM 94 H3 UNL 1 -1.968 0.611 -1.899 1.00 0.00 H HETATM 95 H4 UNL 1 0.303 -0.888 -0.626 1.00 0.00 H HETATM 96 H5 UNL 1 -1.325 -1.745 -2.311 1.00 0.00 H HETATM 97 H6 UNL 1 -1.518 -2.668 -0.759 1.00 0.00 H HETATM 98 H7 UNL 1 -2.656 -1.362 -1.206 1.00 0.00 H HETATM 99 H8 UNL 1 -2.105 -0.141 1.026 1.00 0.00 H HETATM 100 H9 UNL 1 -0.428 0.319 1.323 1.00 0.00 H HETATM 101 H10 UNL 1 0.276 -2.050 1.489 1.00 0.00 H HETATM 102 H11 UNL 1 -1.362 -2.629 1.205 1.00 0.00 H HETATM 103 H12 UNL 1 -1.019 -2.958 3.413 1.00 0.00 H HETATM 104 H13 UNL 1 -2.126 -1.559 3.319 1.00 0.00 H HETATM 105 H14 UNL 1 -0.584 -1.416 5.185 1.00 0.00 H HETATM 106 H15 UNL 1 0.797 -1.608 4.109 1.00 0.00 H HETATM 107 H16 UNL 1 0.543 0.583 3.196 1.00 0.00 H HETATM 108 H17 UNL 1 -1.147 0.740 3.998 1.00 0.00 H HETATM 109 H18 UNL 1 -0.120 0.624 6.139 1.00 0.00 H HETATM 110 H19 UNL 1 1.501 0.340 5.482 1.00 0.00 H HETATM 111 H20 UNL 1 1.209 2.501 6.420 1.00 0.00 H HETATM 112 H21 UNL 1 1.777 2.539 4.772 1.00 0.00 H HETATM 113 H22 UNL 1 -1.052 3.077 5.874 1.00 0.00 H HETATM 114 H23 UNL 1 0.140 4.331 5.542 1.00 0.00 H HETATM 115 H24 UNL 1 -1.518 2.822 3.417 1.00 0.00 H HETATM 116 H25 UNL 1 -1.518 4.460 3.997 1.00 0.00 H HETATM 117 H26 UNL 1 0.523 5.032 3.060 1.00 0.00 H HETATM 118 H27 UNL 1 0.973 3.387 2.607 1.00 0.00 H HETATM 119 H28 UNL 1 -0.806 3.107 1.156 1.00 0.00 H HETATM 120 H29 UNL 1 -1.663 4.566 1.641 1.00 0.00 H HETATM 121 H30 UNL 1 -0.658 4.980 -0.489 1.00 0.00 H HETATM 122 H31 UNL 1 0.224 5.940 0.714 1.00 0.00 H HETATM 123 H32 UNL 1 1.743 5.093 -0.965 1.00 0.00 H HETATM 124 H33 UNL 1 2.177 4.582 0.658 1.00 0.00 H HETATM 125 H34 UNL 1 0.823 2.939 -1.549 1.00 0.00 H HETATM 126 H35 UNL 1 1.297 2.228 0.023 1.00 0.00 H HETATM 127 H36 UNL 1 3.101 3.737 -1.998 1.00 0.00 H HETATM 128 H37 UNL 1 3.664 3.151 -0.414 1.00 0.00 H HETATM 129 H38 UNL 1 5.672 0.608 -3.976 1.00 0.00 H HETATM 130 H39 UNL 1 5.153 -0.489 -2.706 1.00 0.00 H HETATM 131 H40 UNL 1 2.867 -0.586 -3.567 1.00 0.00 H HETATM 132 H41 UNL 1 3.336 -2.122 -5.343 1.00 0.00 H HETATM 133 H42 UNL 1 4.970 -1.368 -5.633 1.00 0.00 H HETATM 134 H43 UNL 1 3.060 -4.527 -4.889 1.00 0.00 H HETATM 135 H44 UNL 1 4.201 -6.208 -3.388 1.00 0.00 H HETATM 136 H45 UNL 1 5.416 -6.625 -4.620 1.00 0.00 H HETATM 137 H46 UNL 1 5.403 -8.249 -2.919 1.00 0.00 H HETATM 138 H47 UNL 1 7.606 -6.731 -3.403 1.00 0.00 H HETATM 139 H48 UNL 1 4.434 -6.921 -1.100 1.00 0.00 H HETATM 140 H49 UNL 1 5.759 -7.974 -0.583 1.00 0.00 H HETATM 141 H50 UNL 1 4.757 -7.623 1.163 1.00 0.00 H HETATM 142 H51 UNL 1 5.013 -4.097 -0.987 1.00 0.00 H HETATM 143 H52 UNL 1 6.058 -3.120 0.060 1.00 0.00 H HETATM 144 H53 UNL 1 4.555 -1.735 -0.867 1.00 0.00 H HETATM 145 H54 UNL 1 2.228 -2.045 -1.128 1.00 0.00 H HETATM 146 H55 UNL 1 3.109 -3.470 -1.651 1.00 0.00 H HETATM 147 H56 UNL 1 0.788 -6.009 0.644 1.00 0.00 H HETATM 148 H57 UNL 1 -0.466 -4.813 0.977 1.00 0.00 H HETATM 149 H58 UNL 1 -0.224 -6.732 -1.404 1.00 0.00 H HETATM 150 H59 UNL 1 -1.376 -6.903 -0.088 1.00 0.00 H HETATM 151 H60 UNL 1 -1.477 -4.696 -2.208 1.00 0.00 H HETATM 152 H61 UNL 1 -2.617 -4.838 -0.837 1.00 0.00 H HETATM 153 H62 UNL 1 -2.006 -6.888 -3.049 1.00 0.00 H HETATM 154 H63 UNL 1 -3.101 -7.180 -1.619 1.00 0.00 H HETATM 155 H64 UNL 1 -4.245 -6.481 -3.845 1.00 0.00 H HETATM 156 H65 UNL 1 -3.385 -4.940 -3.744 1.00 0.00 H HETATM 157 H66 UNL 1 -4.468 -4.236 -1.769 1.00 0.00 H HETATM 158 H67 UNL 1 -5.345 -5.845 -1.603 1.00 0.00 H HETATM 159 H68 UNL 1 -6.208 -5.461 -3.908 1.00 0.00 H HETATM 160 H69 UNL 1 -5.391 -3.885 -4.007 1.00 0.00 H HETATM 161 H70 UNL 1 -6.717 -3.114 -2.009 1.00 0.00 H HETATM 162 H71 UNL 1 -7.617 -4.734 -2.056 1.00 0.00 H HETATM 163 H72 UNL 1 -8.307 -4.388 -4.300 1.00 0.00 H HETATM 164 H73 UNL 1 -7.517 -2.799 -4.440 1.00 0.00 H HETATM 165 H74 UNL 1 -9.936 -3.562 -2.676 1.00 0.00 H HETATM 166 H75 UNL 1 -8.683 -0.782 -2.946 1.00 0.00 H HETATM 167 H76 UNL 1 -8.738 -1.820 -1.399 1.00 0.00 H HETATM 168 H77 UNL 1 -10.206 -1.272 -2.208 1.00 0.00 H HETATM 169 H78 UNL 1 -9.997 -3.284 -5.236 1.00 0.00 H HETATM 170 H79 UNL 1 -9.583 -1.592 -4.926 1.00 0.00 H HETATM 171 H80 UNL 1 -11.117 -2.191 -4.244 1.00 0.00 H HETATM 172 H81 UNL 1 5.109 -0.279 3.234 1.00 0.00 H HETATM 173 H82 UNL 1 3.790 0.838 2.567 1.00 0.00 H HETATM 174 H83 UNL 1 5.665 2.065 1.338 1.00 0.00 H HETATM 175 H84 UNL 1 6.798 0.851 2.041 1.00 0.00 H HETATM 176 H85 UNL 1 6.391 1.517 4.280 1.00 0.00 H HETATM 177 H86 UNL 1 6.998 2.896 3.293 1.00 0.00 H HETATM 178 H87 UNL 1 4.656 3.850 3.256 1.00 0.00 H HETATM 179 H88 UNL 1 4.102 2.480 4.260 1.00 0.00 H HETATM 180 H89 UNL 1 5.748 2.823 5.946 1.00 0.00 H HETATM 181 H90 UNL 1 6.530 4.127 5.060 1.00 0.00 H HETATM 182 H91 UNL 1 3.746 4.159 6.412 1.00 0.00 H HETATM 183 H92 UNL 1 5.239 4.849 7.031 1.00 0.00 H HETATM 184 H93 UNL 1 5.241 6.527 5.153 1.00 0.00 H HETATM 185 H94 UNL 1 3.712 5.779 4.550 1.00 0.00 H HETATM 186 H95 UNL 1 4.252 6.775 7.432 1.00 0.00 H HETATM 187 H96 UNL 1 2.706 6.182 6.832 1.00 0.00 H HETATM 188 H97 UNL 1 4.236 8.714 5.950 1.00 0.00 H HETATM 189 H98 UNL 1 2.922 8.736 7.135 1.00 0.00 H HETATM 190 H99 UNL 1 2.637 8.268 4.093 1.00 0.00 H HETATM 191 HA0 UNL 1 2.261 9.671 5.093 1.00 0.00 H HETATM 192 HA1 UNL 1 0.573 8.396 6.294 1.00 0.00 H HETATM 193 HA2 UNL 1 0.888 6.924 5.275 1.00 0.00 H HETATM 194 HA3 UNL 1 -0.208 9.677 4.530 1.00 0.00 H HETATM 195 HA4 UNL 1 -1.052 8.113 4.527 1.00 0.00 H HETATM 196 HA5 UNL 1 0.407 7.319 2.600 1.00 0.00 H HETATM 197 HA6 UNL 1 1.155 8.921 2.583 1.00 0.00 H HETATM 198 HA7 UNL 1 -1.875 8.549 2.333 1.00 0.00 H HETATM 199 HA8 UNL 1 0.095 10.837 2.488 1.00 0.00 H HETATM 200 HA9 UNL 1 -1.639 10.689 3.117 1.00 0.00 H HETATM 201 HB0 UNL 1 -1.269 10.962 1.341 1.00 0.00 H HETATM 202 HB1 UNL 1 -1.220 7.889 0.141 1.00 0.00 H HETATM 203 HB2 UNL 1 0.405 8.599 0.346 1.00 0.00 H HETATM 204 HB3 UNL 1 -1.079 9.655 0.011 1.00 0.00 H HETATM 205 HB4 UNL 1 1.807 2.804 -6.315 1.00 0.00 H HETATM 206 HB5 UNL 1 1.380 1.405 -7.339 1.00 0.00 H HETATM 207 HB6 UNL 1 -0.523 2.816 -6.722 1.00 0.00 H HETATM 208 HB7 UNL 1 -0.321 2.463 -5.007 1.00 0.00 H HETATM 209 HB8 UNL 1 -1.019 0.526 -7.207 1.00 0.00 H HETATM 210 HB9 UNL 1 -0.526 -0.082 -5.627 1.00 0.00 H HETATM 211 HC0 UNL 1 -2.379 1.495 -4.646 1.00 0.00 H HETATM 212 HC1 UNL 1 -2.845 1.778 -6.353 1.00 0.00 H HETATM 213 HC2 UNL 1 -3.185 -0.526 -6.836 1.00 0.00 H HETATM 214 HC3 UNL 1 -2.620 -1.040 -5.226 1.00 0.00 H HETATM 215 HC4 UNL 1 -5.082 -1.112 -5.415 1.00 0.00 H HETATM 216 HC5 UNL 1 -5.162 0.629 -5.785 1.00 0.00 H HETATM 217 HC6 UNL 1 -3.837 -0.571 -3.291 1.00 0.00 H HETATM 218 HC7 UNL 1 -4.033 1.230 -3.694 1.00 0.00 H HETATM 219 HC8 UNL 1 -6.391 1.137 -3.413 1.00 0.00 H HETATM 220 HC9 UNL 1 -6.317 -0.660 -2.976 1.00 0.00 H HETATM 221 HD0 UNL 1 -4.762 1.517 -1.629 1.00 0.00 H HETATM 222 HD1 UNL 1 -4.786 -0.251 -1.191 1.00 0.00 H HETATM 223 HD2 UNL 1 -7.144 1.682 -1.019 1.00 0.00 H HETATM 224 HD3 UNL 1 -7.200 -0.141 -0.712 1.00 0.00 H HETATM 225 HD4 UNL 1 -5.505 0.159 1.033 1.00 0.00 H HETATM 226 HD5 UNL 1 -5.792 3.046 1.594 1.00 0.00 H HETATM 227 HD6 UNL 1 -5.182 2.809 -0.046 1.00 0.00 H HETATM 228 HD7 UNL 1 -4.344 2.047 1.396 1.00 0.00 H HETATM 229 HD8 UNL 1 -7.098 0.478 2.577 1.00 0.00 H HETATM 230 HD9 UNL 1 -8.265 0.717 1.236 1.00 0.00 H HETATM 231 HE0 UNL 1 -7.464 2.147 2.073 1.00 0.00 H CONECT 1 2 92 93 94 CONECT 2 3 4 95 CONECT 3 96 97 98 CONECT 4 5 99 100 CONECT 5 6 101 102 CONECT 6 7 103 104 CONECT 7 8 105 106 CONECT 8 9 107 108 CONECT 9 10 109 110 CONECT 10 11 111 112 CONECT 11 12 113 114 CONECT 12 13 115 116 CONECT 13 14 117 118 CONECT 14 15 119 120 CONECT 15 16 121 122 CONECT 16 17 123 124 CONECT 17 18 125 126 CONECT 18 19 127 128 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 129 130 CONECT 23 24 76 131 CONECT 24 25 132 133 CONECT 25 26 CONECT 26 27 27 28 29 CONECT 28 134 CONECT 29 30 CONECT 30 31 135 136 CONECT 31 32 33 137 CONECT 32 138 CONECT 33 34 139 140 CONECT 34 35 CONECT 35 36 36 37 38 CONECT 37 141 CONECT 38 39 CONECT 39 40 142 143 CONECT 40 41 57 144 CONECT 41 42 145 146 CONECT 42 43 CONECT 43 44 44 45 CONECT 45 46 147 148 CONECT 46 47 149 150 CONECT 47 48 151 152 CONECT 48 49 153 154 CONECT 49 50 155 156 CONECT 50 51 157 158 CONECT 51 52 159 160 CONECT 52 53 161 162 CONECT 53 54 163 164 CONECT 54 55 56 165 CONECT 55 166 167 168 CONECT 56 169 170 171 CONECT 57 58 CONECT 58 59 59 60 CONECT 60 61 172 173 CONECT 61 62 174 175 CONECT 62 63 176 177 CONECT 63 64 178 179 CONECT 64 65 180 181 CONECT 65 66 182 183 CONECT 66 67 184 185 CONECT 67 68 186 187 CONECT 68 69 188 189 CONECT 69 70 190 191 CONECT 70 71 192 193 CONECT 71 72 194 195 CONECT 72 73 196 197 CONECT 73 74 75 198 CONECT 74 199 200 201 CONECT 75 202 203 204 CONECT 76 77 CONECT 77 78 78 79 CONECT 79 80 205 206 CONECT 80 81 207 208 CONECT 81 82 209 210 CONECT 82 83 211 212 CONECT 83 84 213 214 CONECT 84 85 215 216 CONECT 85 86 217 218 CONECT 86 87 219 220 CONECT 87 88 221 222 CONECT 88 89 223 224 CONECT 89 90 91 225 CONECT 90 226 227 228 CONECT 91 229 230 231 END SMILES for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C INCHI for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0))InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-17-13-10-9-11-15-19-28-36-44-52-69(74)82-58-67(89-72(77)55-47-39-30-22-21-26-34-42-50-64(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-31-23-27-35-43-51-65(7)8)88-71(76)54-46-38-29-20-16-12-14-18-25-33-41-49-63(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66-,67-,68-/m1/s1 3D Structure for HMDB0082245 (CL(i-13:0/i-17:0/i-19:0/i-14:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H140O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1339.843 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1338.956577044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [2-hydroxy-3-({hydroxy[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-hydroxy-3-{[hydroxy((2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H140O17P2/c1-62(2)48-40-32-24-17-13-10-9-11-15-19-28-36-44-52-69(74)82-58-67(89-72(77)55-47-39-30-22-21-26-34-42-50-64(5)6)60-86-90(78,79)84-56-66(73)57-85-91(80,81)87-61-68(59-83-70(75)53-45-37-31-23-27-35-43-51-65(7)8)88-71(76)54-46-38-29-20-16-12-14-18-25-33-41-49-63(3)4/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t66-,67-,68-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SNAJDHYSRQEHCL-ODOYRBSSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References |
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| Associated OMIM IDs |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB054212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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