Showing metabocard for CL(a-13:0/i-15:0/18:0/i-22:0) (HMDB0218204)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-15 02:57:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:43:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0218204 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(a-13:0/i-15:0/18:0/i-22:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(a-13:0/i-15:0/18:0/i-22:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(a-13:0/i-15:0/18:0/i-22:0) contains one chain of 10-methyldodecanoic acid at the C1 position, one chain of 13-methyltetradecanoic acid at the C2 position, one chain of octadecanoic acid at the C3 position, one chain of 20-methylheneicosanoic acid at the C4 position. 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 will 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 ). Tafazzin is an important enzyme in the remodeling of cardiolipins, and opposite to cardiolipin synthase, it shows strong acyl specificity. This suggest that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipin and is the cause of Barth syndrome (BTHS), a X-linked human disease (PMID: 16973164 ). BTHS patients seems to lack acyl specificity and as a result, there are many potential cardiolipin species that can exists (PMID: 16226238 ). Common fatty acyl chains determined through methods such as gas chromatography and high-performance liquid chromatography are used to generate various cardiolipins and a representative molecule is chosen from each variation. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))
1'-[1-10-methyldodecanoyl,2-13-methyltetradecanoyl-sn-glycero-3-phospho],3'-[1-octadecanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-13:0/i-15:0/18:0/i-22:0)
Mrv1652310151704572D
99 98 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))HMDB0218204
RDKit 3D
CL(a-13:0/i-15:0/18:0/i-22:0)
246245 0 0 0 0 0 0 0 0999 V2000
0.9281 5.1629 6.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3108 3.7239 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 3.3663 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 3.8913 -4.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 4.0396 -4.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0268 6.8705 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0317 7.5497 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 5.8486 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 5.5741 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 7.3146 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 7.9234 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 7.2710 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 5.8019 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 6.4794 3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 4.8641 4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 4.2024 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 4.4039 4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 3.6712 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 1.9891 3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 2.7619 5.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 2.1423 6.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 1.4002 4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8533 0.0115 7.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 -0.7777 5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -1.4938 7.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4676 -2.0391 5.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0
5 6 1 0
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10 11 1 0
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13 14 1 0
14 15 1 0
15 16 1 0
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18 20 1 0
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25 27 1 0
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28 29 1 0
29 30 1 0
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22 73 1 0
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84 85 1 0
85 86 1 0
86 87 1 0
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88 89 1 0
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2100 1 0
2101 1 0
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4104 1 0
4105 1 0
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5107 1 0
6108 1 0
6109 1 0
7110 1 0
7111 1 0
8112 1 0
8113 1 0
9114 1 0
9115 1 0
10116 1 0
10117 1 0
11118 1 0
11119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
14125 1 0
15126 1 0
15127 1 0
16128 1 0
16129 1 0
17130 1 0
17131 1 0
21132 1 0
21133 1 0
22134 1 6
23135 1 0
23136 1 0
27137 1 0
29138 1 0
29139 1 0
30140 1 6
31141 1 0
32142 1 0
32143 1 0
36144 1 0
38145 1 0
38146 1 0
39147 1 6
40148 1 0
40149 1 0
44150 1 0
44151 1 0
45152 1 0
45153 1 0
46154 1 0
46155 1 0
47156 1 0
47157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
50162 1 0
50163 1 0
51164 1 0
51165 1 0
52166 1 0
53167 1 0
53168 1 0
53169 1 0
54170 1 0
54171 1 0
55172 1 0
55173 1 0
55174 1 0
59175 1 0
59176 1 0
60177 1 0
60178 1 0
61179 1 0
61180 1 0
62181 1 0
62182 1 0
63183 1 0
63184 1 0
64185 1 0
64186 1 0
65187 1 0
65188 1 0
66189 1 0
66190 1 0
67191 1 0
67192 1 0
68193 1 0
68194 1 0
69195 1 0
69196 1 0
70197 1 0
71198 1 0
71199 1 0
71200 1 0
72201 1 0
72202 1 0
72203 1 0
76204 1 0
76205 1 0
77206 1 0
77207 1 0
78208 1 0
78209 1 0
79210 1 0
79211 1 0
80212 1 0
80213 1 0
81214 1 0
81215 1 0
82216 1 0
82217 1 0
83218 1 0
83219 1 0
84220 1 0
84221 1 0
85222 1 0
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86224 1 0
86225 1 0
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88228 1 0
88229 1 0
89230 1 0
89231 1 0
90232 1 0
90233 1 0
91234 1 0
91235 1 0
92236 1 0
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93238 1 0
93239 1 0
94240 1 0
95241 1 0
95242 1 0
95243 1 0
96244 1 0
96245 1 0
96246 1 0
M END
3D SDF for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))
1'-[1-10-methyldodecanoyl,2-13-methyltetradecanoyl-sn-glycero-3-phospho],3'-[1-octadecanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-13:0/i-15:0/18:0/i-22:0)
Mrv1652310151704572D
99 98 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9205 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2064 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8632 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1491 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 42 1 0 0 0 0
15 16 1 0 0 0 0
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15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 1 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 58 1 0 0 0 0
23 77 1 0 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
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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 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
42 43 2 0 0 0 0
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44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
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 1 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
97 99 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0218204
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C77H150O17P2/c1-8-10-11-12-13-14-15-16-19-23-26-31-36-44-51-58-74(79)87-64-72(93-76(81)60-53-46-37-32-27-24-21-18-17-20-22-25-29-34-41-48-55-68(3)4)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-39-43-50-57-70(7)9-2)94-77(82)61-54-47-38-33-28-30-35-42-49-56-69(5)6/h68-73,78H,8-67H2,1-7H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1
> <INCHI_KEY>
KDOBJVBUCSRVOL-JBVOCFLYSA-N
> <FORMULA>
C77H150O17P2
> <MOLECULAR_WEIGHT>
1409.978
> <EXACT_MASS>
1409.034827366
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
246
> <JCHEM_AVERAGE_POLARIZABILITY>
171.56448465773295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.64
> <JCHEM_LOGP>
25.01874301533333
> <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>
388.3485
> <JCHEM_ROTATABLE_BOND_COUNT>
79
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.09e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-3-[(10-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))HMDB0218204
RDKit 3D
CL(a-13:0/i-15:0/18:0/i-22:0)
246245 0 0 0 0 0 0 0 0999 V2000
0.9281 5.1629 6.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 5.7132 6.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 4.7083 6.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 4.4219 5.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 3.4343 5.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 3.0732 3.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 2.1707 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 0.8192 4.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 0.0780 4.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 -1.2969 5.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -1.6201 6.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -1.6218 6.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -2.7098 5.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 -2.9215 6.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -1.8767 5.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -1.5309 4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -0.5058 4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -0.0163 2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -0.4248 1.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 0.8725 2.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 1.3932 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 0.3913 0.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5635 -0.2231 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -1.0195 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 -1.4997 1.5325 P 0 0 0 0 0 5 0 0 0 0 0 0
5.7323 -1.3073 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 -0.3937 0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 -3.0804 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5262 -3.6124 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8688 -4.9971 1.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8162 -5.5085 2.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -5.9071 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 -5.4425 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -6.5807 0.3939 P 0 0 0 0 0 5 0 0 0 0 0 0
3.9712 -7.9557 0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -6.1335 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 -6.7087 -1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 -6.0301 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 -6.0494 -2.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1019 -7.4724 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -7.7355 -4.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 -7.4566 -5.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 -6.9095 -4.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 -7.8100 -6.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 -8.1641 -7.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 -7.0477 -7.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -5.8407 -7.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -4.7576 -7.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 -3.4694 -8.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -2.4753 -8.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -1.1967 -8.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 -0.3993 -8.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.0561 -7.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -0.7573 -9.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 0.2068 -8.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 -5.3631 -2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -4.1412 -3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -3.6694 -4.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 -3.3803 -3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -2.5992 -2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 -1.8173 -2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -1.0331 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 -0.2065 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 0.5513 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 1.4145 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 2.4527 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6405 3.3342 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 4.3734 -2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3081 5.2006 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 6.2776 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 7.2268 -2.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 7.0616 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 1.1313 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 1.1090 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 0.3855 -2.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 2.0101 -3.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 3.4377 -2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 4.2782 -3.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 5.7279 -3.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 6.2189 -2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 6.1033 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 6.5524 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 6.5516 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3234 6.9574 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 6.0320 2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 4.6981 3.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 3.8452 4.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 2.5276 4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 1.6400 5.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 0.4002 5.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -0.5158 6.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -1.7872 6.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 -2.5934 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 -3.8792 6.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 -4.6732 5.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 -4.7666 6.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 5.5143 6.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 4.0555 6.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 5.6109 5.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 6.6630 6.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 5.8749 7.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 5.1078 7.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 3.7852 7.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 4.0268 4.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 5.3750 4.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 3.8497 5.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 2.4877 5.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 3.9870 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 2.5318 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 1.9279 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 2.6115 4.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 1.1370 5.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 0.3037 4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 0.7202 4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7973 -0.0037 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0596 -1.9411 4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6516 -1.7097 4.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5555 -2.6075 6.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 -0.8299 7.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -0.6519 6.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -1.9409 7.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -2.6091 4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -3.6650 6.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -3.3175 7.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -3.8312 5.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 -0.9646 6.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -2.3119 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -2.4829 3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 -1.2121 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 0.3878 4.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -0.8772 4.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 2.0228 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 2.1255 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 -0.2776 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 0.5864 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 -0.8376 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1775 -0.5953 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4489 -2.9888 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 -3.5593 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3313 -4.9136 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6423 -5.7309 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 -6.0783 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -6.9129 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 -6.5431 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 -6.4975 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -4.9650 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 -5.5074 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1492 5.5741 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 7.3146 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 7.9234 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 7.2710 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 5.8019 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 6.4794 3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 4.8641 4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 4.2024 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 4.4039 4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 3.6712 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 1.9891 3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 2.7619 5.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 2.1423 6.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 1.4002 4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 0.6712 6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 -0.1275 4.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 0.0115 7.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 -0.7777 5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -1.4938 7.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -2.4186 7.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 -2.9088 5.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 -2.0391 5.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -3.6669 6.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 -4.4044 4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -5.7744 5.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 -4.5920 5.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 -4.6236 8.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 -5.8452 6.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -4.5302 6.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 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
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
34 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
39 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 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
70 72 1 0
22 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 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
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
1 97 1 0
1 98 1 0
1 99 1 0
2100 1 0
2101 1 0
3102 1 0
3103 1 0
4104 1 0
4105 1 0
5106 1 0
5107 1 0
6108 1 0
6109 1 0
7110 1 0
7111 1 0
8112 1 0
8113 1 0
9114 1 0
9115 1 0
10116 1 0
10117 1 0
11118 1 0
11119 1 0
12120 1 0
12121 1 0
13122 1 0
13123 1 0
14124 1 0
14125 1 0
15126 1 0
15127 1 0
16128 1 0
16129 1 0
17130 1 0
17131 1 0
21132 1 0
21133 1 0
22134 1 6
23135 1 0
23136 1 0
27137 1 0
29138 1 0
29139 1 0
30140 1 6
31141 1 0
32142 1 0
32143 1 0
36144 1 0
38145 1 0
38146 1 0
39147 1 6
40148 1 0
40149 1 0
44150 1 0
44151 1 0
45152 1 0
45153 1 0
46154 1 0
46155 1 0
47156 1 0
47157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
50162 1 0
50163 1 0
51164 1 0
51165 1 0
52166 1 0
53167 1 0
53168 1 0
53169 1 0
54170 1 0
54171 1 0
55172 1 0
55173 1 0
55174 1 0
59175 1 0
59176 1 0
60177 1 0
60178 1 0
61179 1 0
61180 1 0
62181 1 0
62182 1 0
63183 1 0
63184 1 0
64185 1 0
64186 1 0
65187 1 0
65188 1 0
66189 1 0
66190 1 0
67191 1 0
67192 1 0
68193 1 0
68194 1 0
69195 1 0
69196 1 0
70197 1 0
71198 1 0
71199 1 0
71200 1 0
72201 1 0
72202 1 0
72203 1 0
76204 1 0
76205 1 0
77206 1 0
77207 1 0
78208 1 0
78209 1 0
79210 1 0
79211 1 0
80212 1 0
80213 1 0
81214 1 0
81215 1 0
82216 1 0
82217 1 0
83218 1 0
83219 1 0
84220 1 0
84221 1 0
85222 1 0
85223 1 0
86224 1 0
86225 1 0
87226 1 0
87227 1 0
88228 1 0
88229 1 0
89230 1 0
89231 1 0
90232 1 0
90233 1 0
91234 1 0
91235 1 0
92236 1 0
92237 1 0
93238 1 0
93239 1 0
94240 1 0
95241 1 0
95242 1 0
95243 1 0
96244 1 0
96245 1 0
96246 1 0
M END
PDB for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))HEADER PROTEIN 15-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-10-methyldodecanoyl,2-13-methyltetradecanoyl SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-OCT-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -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 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 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 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -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 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 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 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -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 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.718 -10.615 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.385 -9.844 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 -13.578 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 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 27.803 -12.907 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 15.212 -20.688 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 15.212 -19.148 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 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 13 14 10 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 23 24 20 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 58 CONECT 23 19 77 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 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 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 57 CONECT 56 55 CONECT 57 55 CONECT 58 22 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 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 CONECT 77 23 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 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 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 MASTER 0 0 0 0 0 0 0 0 99 0 196 0 END 3D PDB for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))COMPND HMDB0218204 HETATM 1 C1 UNL 1 0.928 5.163 6.156 1.00 0.00 C HETATM 2 C2 UNL 1 -0.301 5.713 6.842 1.00 0.00 C HETATM 3 C3 UNL 1 -1.422 4.708 6.715 1.00 0.00 C HETATM 4 C4 UNL 1 -1.744 4.422 5.239 1.00 0.00 C HETATM 5 C5 UNL 1 -2.904 3.434 5.223 1.00 0.00 C HETATM 6 C6 UNL 1 -3.338 3.073 3.837 1.00 0.00 C HETATM 7 C7 UNL 1 -4.501 2.171 3.851 1.00 0.00 C HETATM 8 C8 UNL 1 -4.240 0.819 4.530 1.00 0.00 C HETATM 9 C9 UNL 1 -5.536 0.078 4.498 1.00 0.00 C HETATM 10 C10 UNL 1 -5.577 -1.297 5.017 1.00 0.00 C HETATM 11 C11 UNL 1 -5.127 -1.620 6.374 1.00 0.00 C HETATM 12 C12 UNL 1 -3.674 -1.622 6.694 1.00 0.00 C HETATM 13 C13 UNL 1 -2.997 -2.710 5.890 1.00 0.00 C HETATM 14 C14 UNL 1 -1.567 -2.922 6.099 1.00 0.00 C HETATM 15 C15 UNL 1 -0.587 -1.877 5.767 1.00 0.00 C HETATM 16 C16 UNL 1 -0.579 -1.531 4.269 1.00 0.00 C HETATM 17 C17 UNL 1 0.485 -0.506 4.090 1.00 0.00 C HETATM 18 C18 UNL 1 0.676 -0.016 2.718 1.00 0.00 C HETATM 19 O1 UNL 1 -0.101 -0.425 1.819 1.00 0.00 O HETATM 20 O2 UNL 1 1.664 0.872 2.356 1.00 0.00 O HETATM 21 C19 UNL 1 1.914 1.393 1.107 1.00 0.00 C HETATM 22 C20 UNL 1 2.241 0.391 0.001 1.00 0.00 C HETATM 23 C21 UNL 1 3.563 -0.223 0.322 1.00 0.00 C HETATM 24 O3 UNL 1 3.668 -1.020 1.415 1.00 0.00 O HETATM 25 P1 UNL 1 5.278 -1.500 1.532 1.00 0.00 P HETATM 26 O4 UNL 1 5.732 -1.307 2.970 1.00 0.00 O HETATM 27 O5 UNL 1 6.204 -0.394 0.613 1.00 0.00 O HETATM 28 O6 UNL 1 5.573 -3.080 1.029 1.00 0.00 O HETATM 29 C22 UNL 1 6.526 -3.612 1.916 1.00 0.00 C HETATM 30 C23 UNL 1 6.869 -4.997 1.491 1.00 0.00 C HETATM 31 O7 UNL 1 7.816 -5.509 2.384 1.00 0.00 O HETATM 32 C24 UNL 1 5.681 -5.907 1.356 1.00 0.00 C HETATM 33 O8 UNL 1 4.733 -5.443 0.488 1.00 0.00 O HETATM 34 P2 UNL 1 3.478 -6.581 0.394 1.00 0.00 P HETATM 35 O9 UNL 1 3.971 -7.956 0.798 1.00 0.00 O HETATM 36 O10 UNL 1 2.147 -6.133 1.326 1.00 0.00 O HETATM 37 O11 UNL 1 2.952 -6.709 -1.224 1.00 0.00 O HETATM 38 C25 UNL 1 1.748 -6.030 -1.321 1.00 0.00 C HETATM 39 C26 UNL 1 1.236 -6.049 -2.775 1.00 0.00 C HETATM 40 C27 UNL 1 1.102 -7.472 -3.184 1.00 0.00 C HETATM 41 O12 UNL 1 0.679 -7.735 -4.469 1.00 0.00 O HETATM 42 C28 UNL 1 -0.535 -7.457 -5.025 1.00 0.00 C HETATM 43 O13 UNL 1 -1.435 -6.910 -4.335 1.00 0.00 O HETATM 44 C29 UNL 1 -0.778 -7.810 -6.455 1.00 0.00 C HETATM 45 C30 UNL 1 0.509 -8.164 -7.113 1.00 0.00 C HETATM 46 C31 UNL 1 1.488 -7.048 -7.088 1.00 0.00 C HETATM 47 C32 UNL 1 0.904 -5.841 -7.800 1.00 0.00 C HETATM 48 C33 UNL 1 1.989 -4.758 -7.708 1.00 0.00 C HETATM 49 C34 UNL 1 1.472 -3.469 -8.410 1.00 0.00 C HETATM 50 C35 UNL 1 2.570 -2.475 -8.270 1.00 0.00 C HETATM 51 C36 UNL 1 2.339 -1.197 -8.963 1.00 0.00 C HETATM 52 C37 UNL 1 1.143 -0.399 -8.617 1.00 0.00 C HETATM 53 C38 UNL 1 1.053 -0.056 -7.160 1.00 0.00 C HETATM 54 C39 UNL 1 -0.162 -0.757 -9.216 1.00 0.00 C HETATM 55 C40 UNL 1 -1.261 0.207 -8.723 1.00 0.00 C HETATM 56 O14 UNL 1 0.010 -5.363 -2.844 1.00 0.00 O HETATM 57 C41 UNL 1 -0.115 -4.141 -3.506 1.00 0.00 C HETATM 58 O15 UNL 1 0.910 -3.669 -4.050 1.00 0.00 O HETATM 59 C42 UNL 1 -1.391 -3.380 -3.591 1.00 0.00 C HETATM 60 C43 UNL 1 -1.623 -2.599 -2.311 1.00 0.00 C HETATM 61 C44 UNL 1 -2.905 -1.817 -2.453 1.00 0.00 C HETATM 62 C45 UNL 1 -3.202 -1.033 -1.191 1.00 0.00 C HETATM 63 C46 UNL 1 -4.461 -0.207 -1.330 1.00 0.00 C HETATM 64 C47 UNL 1 -4.743 0.551 -0.049 1.00 0.00 C HETATM 65 C48 UNL 1 -5.962 1.414 -0.147 1.00 0.00 C HETATM 66 C49 UNL 1 -5.838 2.453 -1.245 1.00 0.00 C HETATM 67 C50 UNL 1 -4.640 3.334 -0.975 1.00 0.00 C HETATM 68 C51 UNL 1 -4.510 4.373 -2.093 1.00 0.00 C HETATM 69 C52 UNL 1 -3.308 5.201 -1.769 1.00 0.00 C HETATM 70 C53 UNL 1 -3.053 6.278 -2.805 1.00 0.00 C HETATM 71 C54 UNL 1 -4.201 7.227 -2.931 1.00 0.00 C HETATM 72 C55 UNL 1 -1.801 7.062 -2.468 1.00 0.00 C HETATM 73 O16 UNL 1 2.468 1.131 -1.198 1.00 0.00 O HETATM 74 C56 UNL 1 1.751 1.109 -2.358 1.00 0.00 C HETATM 75 O17 UNL 1 0.755 0.385 -2.470 1.00 0.00 O HETATM 76 C57 UNL 1 2.231 2.010 -3.497 1.00 0.00 C HETATM 77 C58 UNL 1 2.306 3.438 -2.925 1.00 0.00 C HETATM 78 C59 UNL 1 2.918 4.278 -3.984 1.00 0.00 C HETATM 79 C60 UNL 1 3.059 5.728 -3.776 1.00 0.00 C HETATM 80 C61 UNL 1 3.704 6.219 -2.518 1.00 0.00 C HETATM 81 C62 UNL 1 2.883 6.103 -1.287 1.00 0.00 C HETATM 82 C63 UNL 1 3.638 6.552 -0.045 1.00 0.00 C HETATM 83 C64 UNL 1 2.692 6.552 1.142 1.00 0.00 C HETATM 84 C65 UNL 1 3.323 6.957 2.413 1.00 0.00 C HETATM 85 C66 UNL 1 4.354 6.032 2.989 1.00 0.00 C HETATM 86 C67 UNL 1 3.740 4.698 3.370 1.00 0.00 C HETATM 87 C68 UNL 1 4.810 3.845 4.013 1.00 0.00 C HETATM 88 C69 UNL 1 4.215 2.528 4.488 1.00 0.00 C HETATM 89 C70 UNL 1 5.197 1.640 5.174 1.00 0.00 C HETATM 90 C71 UNL 1 4.437 0.400 5.620 1.00 0.00 C HETATM 91 C72 UNL 1 5.402 -0.516 6.334 1.00 0.00 C HETATM 92 C73 UNL 1 4.769 -1.787 6.835 1.00 0.00 C HETATM 93 C74 UNL 1 4.197 -2.593 5.722 1.00 0.00 C HETATM 94 C75 UNL 1 3.553 -3.879 6.202 1.00 0.00 C HETATM 95 C76 UNL 1 2.984 -4.673 5.048 1.00 0.00 C HETATM 96 C77 UNL 1 4.531 -4.767 6.938 1.00 0.00 C HETATM 97 H1 UNL 1 1.821 5.514 6.694 1.00 0.00 H HETATM 98 H2 UNL 1 0.898 4.055 6.120 1.00 0.00 H HETATM 99 H3 UNL 1 0.953 5.611 5.132 1.00 0.00 H HETATM 100 H4 UNL 1 -0.611 6.663 6.348 1.00 0.00 H HETATM 101 H5 UNL 1 -0.100 5.875 7.915 1.00 0.00 H HETATM 102 H6 UNL 1 -2.314 5.108 7.225 1.00 0.00 H HETATM 103 H7 UNL 1 -1.101 3.785 7.234 1.00 0.00 H HETATM 104 H8 UNL 1 -0.855 4.027 4.730 1.00 0.00 H HETATM 105 H9 UNL 1 -2.061 5.375 4.805 1.00 0.00 H HETATM 106 H10 UNL 1 -3.729 3.850 5.822 1.00 0.00 H HETATM 107 H11 UNL 1 -2.565 2.488 5.733 1.00 0.00 H HETATM 108 H12 UNL 1 -3.611 3.987 3.267 1.00 0.00 H HETATM 109 H13 UNL 1 -2.490 2.532 3.329 1.00 0.00 H HETATM 110 H14 UNL 1 -4.893 1.928 2.858 1.00 0.00 H HETATM 111 H15 UNL 1 -5.342 2.611 4.452 1.00 0.00 H HETATM 112 H16 UNL 1 -4.044 1.137 5.609 1.00 0.00 H HETATM 113 H17 UNL 1 -3.368 0.304 4.170 1.00 0.00 H HETATM 114 H18 UNL 1 -6.362 0.720 4.955 1.00 0.00 H HETATM 115 H19 UNL 1 -5.797 -0.004 3.381 1.00 0.00 H HETATM 116 H20 UNL 1 -5.060 -1.941 4.231 1.00 0.00 H HETATM 117 H21 UNL 1 -6.652 -1.710 4.943 1.00 0.00 H HETATM 118 H22 UNL 1 -5.555 -2.608 6.750 1.00 0.00 H HETATM 119 H23 UNL 1 -5.584 -0.830 7.063 1.00 0.00 H HETATM 120 H24 UNL 1 -3.235 -0.652 6.653 1.00 0.00 H HETATM 121 H25 UNL 1 -3.611 -1.941 7.785 1.00 0.00 H HETATM 122 H26 UNL 1 -3.203 -2.609 4.803 1.00 0.00 H HETATM 123 H27 UNL 1 -3.526 -3.665 6.183 1.00 0.00 H HETATM 124 H28 UNL 1 -1.362 -3.317 7.140 1.00 0.00 H HETATM 125 H29 UNL 1 -1.286 -3.831 5.462 1.00 0.00 H HETATM 126 H30 UNL 1 -0.624 -0.965 6.360 1.00 0.00 H HETATM 127 H31 UNL 1 0.441 -2.312 5.938 1.00 0.00 H HETATM 128 H32 UNL 1 -0.332 -2.483 3.743 1.00 0.00 H HETATM 129 H33 UNL 1 -1.578 -1.212 3.982 1.00 0.00 H HETATM 130 H34 UNL 1 0.220 0.388 4.712 1.00 0.00 H HETATM 131 H35 UNL 1 1.456 -0.877 4.517 1.00 0.00 H HETATM 132 H36 UNL 1 1.089 2.023 0.698 1.00 0.00 H HETATM 133 H37 UNL 1 2.771 2.126 1.219 1.00 0.00 H HETATM 134 H38 UNL 1 1.395 -0.278 -0.121 1.00 0.00 H HETATM 135 H39 UNL 1 4.354 0.586 0.392 1.00 0.00 H HETATM 136 H40 UNL 1 3.943 -0.838 -0.555 1.00 0.00 H HETATM 137 H41 UNL 1 6.178 -0.595 -0.344 1.00 0.00 H HETATM 138 H42 UNL 1 7.449 -2.989 1.905 1.00 0.00 H HETATM 139 H43 UNL 1 6.072 -3.559 2.930 1.00 0.00 H HETATM 140 H44 UNL 1 7.331 -4.914 0.470 1.00 0.00 H HETATM 141 H45 UNL 1 8.642 -5.731 1.881 1.00 0.00 H HETATM 142 H46 UNL 1 5.281 -6.078 2.392 1.00 0.00 H HETATM 143 H47 UNL 1 6.088 -6.913 1.055 1.00 0.00 H HETATM 144 H48 UNL 1 2.236 -6.543 2.203 1.00 0.00 H HETATM 145 H49 UNL 1 1.013 -6.498 -0.638 1.00 0.00 H HETATM 146 H50 UNL 1 1.823 -4.965 -1.046 1.00 0.00 H HETATM 147 H51 UNL 1 2.025 -5.507 -3.384 1.00 0.00 H HETATM 148 H52 UNL 1 0.366 -7.962 -2.472 1.00 0.00 H HETATM 149 H53 UNL 1 2.068 -7.983 -2.931 1.00 0.00 H HETATM 150 H54 UNL 1 -1.456 -8.720 -6.421 1.00 0.00 H HETATM 151 H55 UNL 1 -1.293 -6.960 -6.924 1.00 0.00 H HETATM 152 H56 UNL 1 0.993 -9.046 -6.634 1.00 0.00 H HETATM 153 H57 UNL 1 0.293 -8.507 -8.158 1.00 0.00 H HETATM 154 H58 UNL 1 1.803 -6.699 -6.095 1.00 0.00 H HETATM 155 H59 UNL 1 2.409 -7.318 -7.669 1.00 0.00 H HETATM 156 H60 UNL 1 -0.004 -5.481 -7.298 1.00 0.00 H HETATM 157 H61 UNL 1 0.687 -6.049 -8.849 1.00 0.00 H HETATM 158 H62 UNL 1 2.898 -5.128 -8.173 1.00 0.00 H HETATM 159 H63 UNL 1 2.154 -4.554 -6.644 1.00 0.00 H HETATM 160 H64 UNL 1 1.208 -3.747 -9.422 1.00 0.00 H HETATM 161 H65 UNL 1 0.583 -3.134 -7.781 1.00 0.00 H HETATM 162 H66 UNL 1 3.540 -2.960 -8.612 1.00 0.00 H HETATM 163 H67 UNL 1 2.710 -2.327 -7.148 1.00 0.00 H HETATM 164 H68 UNL 1 3.240 -0.532 -8.715 1.00 0.00 H HETATM 165 H69 UNL 1 2.456 -1.295 -10.086 1.00 0.00 H HETATM 166 H70 UNL 1 1.398 0.643 -9.147 1.00 0.00 H HETATM 167 H71 UNL 1 2.087 -0.040 -6.726 1.00 0.00 H HETATM 168 H72 UNL 1 0.429 -0.777 -6.589 1.00 0.00 H HETATM 169 H73 UNL 1 0.653 0.983 -7.055 1.00 0.00 H HETATM 170 H74 UNL 1 -0.142 -0.671 -10.345 1.00 0.00 H HETATM 171 H75 UNL 1 -0.517 -1.753 -8.996 1.00 0.00 H HETATM 172 H76 UNL 1 -1.172 0.271 -7.624 1.00 0.00 H HETATM 173 H77 UNL 1 -2.222 -0.257 -8.975 1.00 0.00 H HETATM 174 H78 UNL 1 -1.152 1.197 -9.197 1.00 0.00 H HETATM 175 H79 UNL 1 -1.291 -2.649 -4.414 1.00 0.00 H HETATM 176 H80 UNL 1 -2.253 -4.048 -3.783 1.00 0.00 H HETATM 177 H81 UNL 1 -1.670 -3.272 -1.427 1.00 0.00 H HETATM 178 H82 UNL 1 -0.800 -1.861 -2.210 1.00 0.00 H HETATM 179 H83 UNL 1 -2.887 -1.109 -3.281 1.00 0.00 H HETATM 180 H84 UNL 1 -3.730 -2.543 -2.610 1.00 0.00 H HETATM 181 H85 UNL 1 -2.366 -0.377 -0.889 1.00 0.00 H HETATM 182 H86 UNL 1 -3.391 -1.729 -0.326 1.00 0.00 H HETATM 183 H87 UNL 1 -5.345 -0.797 -1.570 1.00 0.00 H HETATM 184 H88 UNL 1 -4.336 0.559 -2.151 1.00 0.00 H HETATM 185 H89 UNL 1 -3.895 1.153 0.287 1.00 0.00 H HETATM 186 H90 UNL 1 -5.003 -0.254 0.702 1.00 0.00 H HETATM 187 H91 UNL 1 -6.855 0.782 -0.279 1.00 0.00 H HETATM 188 H92 UNL 1 -6.101 1.947 0.812 1.00 0.00 H HETATM 189 H93 UNL 1 -5.753 1.993 -2.234 1.00 0.00 H HETATM 190 H94 UNL 1 -6.730 3.125 -1.158 1.00 0.00 H HETATM 191 H95 UNL 1 -3.696 2.795 -0.859 1.00 0.00 H HETATM 192 H96 UNL 1 -4.831 3.896 -0.020 1.00 0.00 H HETATM 193 H97 UNL 1 -5.422 4.973 -2.083 1.00 0.00 H HETATM 194 H98 UNL 1 -4.322 3.838 -3.051 1.00 0.00 H HETATM 195 H99 UNL 1 -2.429 4.531 -1.690 1.00 0.00 H HETATM 196 HA0 UNL 1 -3.478 5.698 -0.791 1.00 0.00 H HETATM 197 HA1 UNL 1 -2.873 5.746 -3.764 1.00 0.00 H HETATM 198 HA2 UNL 1 -3.880 8.284 -2.701 1.00 0.00 H HETATM 199 HA3 UNL 1 -4.618 7.167 -3.966 1.00 0.00 H HETATM 200 HA4 UNL 1 -5.035 6.994 -2.235 1.00 0.00 H HETATM 201 HA5 UNL 1 -1.472 6.870 -1.417 1.00 0.00 H HETATM 202 HA6 UNL 1 -1.992 8.168 -2.544 1.00 0.00 H HETATM 203 HA7 UNL 1 -0.975 6.864 -3.179 1.00 0.00 H HETATM 204 HA8 UNL 1 1.466 1.936 -4.280 1.00 0.00 H HETATM 205 HA9 UNL 1 3.175 1.642 -3.849 1.00 0.00 H HETATM 206 HB0 UNL 1 1.311 3.724 -2.594 1.00 0.00 H HETATM 207 HB1 UNL 1 2.962 3.366 -2.007 1.00 0.00 H HETATM 208 HB2 UNL 1 3.965 3.891 -4.245 1.00 0.00 H HETATM 209 HB3 UNL 1 2.351 4.040 -4.932 1.00 0.00 H HETATM 210 HB4 UNL 1 3.680 6.116 -4.648 1.00 0.00 H HETATM 211 HB5 UNL 1 2.049 6.214 -3.896 1.00 0.00 H HETATM 212 HB6 UNL 1 4.707 5.707 -2.413 1.00 0.00 H HETATM 213 HB7 UNL 1 3.944 7.309 -2.709 1.00 0.00 H HETATM 214 HB8 UNL 1 2.381 5.195 -1.058 1.00 0.00 H HETATM 215 HB9 UNL 1 2.027 6.871 -1.436 1.00 0.00 H HETATM 216 HC0 UNL 1 4.032 7.550 -0.230 1.00 0.00 H HETATM 217 HC1 UNL 1 4.475 5.849 0.109 1.00 0.00 H HETATM 218 HC2 UNL 1 2.149 5.574 1.205 1.00 0.00 H HETATM 219 HC3 UNL 1 1.897 7.315 0.907 1.00 0.00 H HETATM 220 HC4 UNL 1 3.886 7.923 2.202 1.00 0.00 H HETATM 221 HC5 UNL 1 2.590 7.271 3.195 1.00 0.00 H HETATM 222 HC6 UNL 1 5.076 5.802 2.171 1.00 0.00 H HETATM 223 HC7 UNL 1 4.826 6.479 3.872 1.00 0.00 H HETATM 224 HC8 UNL 1 2.937 4.864 4.091 1.00 0.00 H HETATM 225 HC9 UNL 1 3.326 4.202 2.444 1.00 0.00 H HETATM 226 HD0 UNL 1 5.209 4.404 4.861 1.00 0.00 H HETATM 227 HD1 UNL 1 5.644 3.671 3.298 1.00 0.00 H HETATM 228 HD2 UNL 1 3.850 1.989 3.583 1.00 0.00 H HETATM 229 HD3 UNL 1 3.372 2.762 5.165 1.00 0.00 H HETATM 230 HD4 UNL 1 5.534 2.142 6.115 1.00 0.00 H HETATM 231 HD5 UNL 1 6.080 1.400 4.583 1.00 0.00 H HETATM 232 HD6 UNL 1 3.606 0.671 6.309 1.00 0.00 H HETATM 233 HD7 UNL 1 4.044 -0.128 4.736 1.00 0.00 H HETATM 234 HD8 UNL 1 5.853 0.011 7.220 1.00 0.00 H HETATM 235 HD9 UNL 1 6.204 -0.778 5.599 1.00 0.00 H HETATM 236 HE0 UNL 1 4.022 -1.494 7.602 1.00 0.00 H HETATM 237 HE1 UNL 1 5.510 -2.419 7.397 1.00 0.00 H HETATM 238 HE2 UNL 1 5.031 -2.909 5.062 1.00 0.00 H HETATM 239 HE3 UNL 1 3.468 -2.039 5.114 1.00 0.00 H HETATM 240 HE4 UNL 1 2.706 -3.667 6.905 1.00 0.00 H HETATM 241 HE5 UNL 1 3.431 -4.404 4.078 1.00 0.00 H HETATM 242 HE6 UNL 1 3.168 -5.774 5.184 1.00 0.00 H HETATM 243 HE7 UNL 1 1.866 -4.592 5.010 1.00 0.00 H HETATM 244 HE8 UNL 1 4.389 -4.624 8.041 1.00 0.00 H HETATM 245 HE9 UNL 1 4.275 -5.845 6.753 1.00 0.00 H HETATM 246 HF0 UNL 1 5.586 -4.530 6.719 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 100 101 CONECT 3 4 102 103 CONECT 4 5 104 105 CONECT 5 6 106 107 CONECT 6 7 108 109 CONECT 7 8 110 111 CONECT 8 9 112 113 CONECT 9 10 114 115 CONECT 10 11 116 117 CONECT 11 12 118 119 CONECT 12 13 120 121 CONECT 13 14 122 123 CONECT 14 15 124 125 CONECT 15 16 126 127 CONECT 16 17 128 129 CONECT 17 18 130 131 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 132 133 CONECT 22 23 73 134 CONECT 23 24 135 136 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 137 CONECT 28 29 CONECT 29 30 138 139 CONECT 30 31 32 140 CONECT 31 141 CONECT 32 33 142 143 CONECT 33 34 CONECT 34 35 35 36 37 CONECT 36 144 CONECT 37 38 CONECT 38 39 145 146 CONECT 39 40 56 147 CONECT 40 41 148 149 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 150 151 CONECT 45 46 152 153 CONECT 46 47 154 155 CONECT 47 48 156 157 CONECT 48 49 158 159 CONECT 49 50 160 161 CONECT 50 51 162 163 CONECT 51 52 164 165 CONECT 52 53 54 166 CONECT 53 167 168 169 CONECT 54 55 170 171 CONECT 55 172 173 174 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 175 176 CONECT 60 61 177 178 CONECT 61 62 179 180 CONECT 62 63 181 182 CONECT 63 64 183 184 CONECT 64 65 185 186 CONECT 65 66 187 188 CONECT 66 67 189 190 CONECT 67 68 191 192 CONECT 68 69 193 194 CONECT 69 70 195 196 CONECT 70 71 72 197 CONECT 71 198 199 200 CONECT 72 201 202 203 CONECT 73 74 CONECT 74 75 75 76 CONECT 76 77 204 205 CONECT 77 78 206 207 CONECT 78 79 208 209 CONECT 79 80 210 211 CONECT 80 81 212 213 CONECT 81 82 214 215 CONECT 82 83 216 217 CONECT 83 84 218 219 CONECT 84 85 220 221 CONECT 85 86 222 223 CONECT 86 87 224 225 CONECT 87 88 226 227 CONECT 88 89 228 229 CONECT 89 90 230 231 CONECT 90 91 232 233 CONECT 91 92 234 235 CONECT 92 93 236 237 CONECT 93 94 238 239 CONECT 94 95 96 240 CONECT 95 241 242 243 CONECT 96 244 245 246 END SMILES for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C INCHI for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0))InChI=1S/C77H150O17P2/c1-8-10-11-12-13-14-15-16-19-23-26-31-36-44-51-58-74(79)87-64-72(93-76(81)60-53-46-37-32-27-24-21-18-17-20-22-25-29-34-41-48-55-68(3)4)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-39-43-50-57-70(7)9-2)94-77(82)61-54-47-38-33-28-30-35-42-49-56-69(5)6/h68-73,78H,8-67H2,1-7H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1 3D Structure for HMDB0218204 (CL(a-13:0/i-15:0/18:0/i-22:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H150O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1409.978 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1409.034827366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-3-[(10-methyldodecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H150O17P2/c1-8-10-11-12-13-14-15-16-19-23-26-31-36-44-51-58-74(79)87-64-72(93-76(81)60-53-46-37-32-27-24-21-18-17-20-22-25-29-34-41-48-55-68(3)4)66-91-95(83,84)89-62-71(78)63-90-96(85,86)92-67-73(65-88-75(80)59-52-45-40-39-43-50-57-70(7)9-2)94-77(82)61-54-47-38-33-28-30-35-42-49-56-69(5)6/h68-73,78H,8-67H2,1-7H3,(H,83,84)(H,85,86)/t70?,71-,72-,73-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KDOBJVBUCSRVOL-JBVOCFLYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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