Showing metabocard for Violaxanthin linoleate linolenate (HMDB0303015)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 22:37:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 22:37:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303015 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Violaxanthin linoleate linolenate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303015 (Violaxanthin linoleate linolenate)
Mrv0541 02241212522D
82 85 0 0 0 0 999 V2000
-4.2134 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4989 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7905 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3250 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2619 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6635 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2194 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3628 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0773 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7918 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
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11 12 2 0 0 0 0
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15 16 2 0 0 0 0
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20 21 1 0 0 0 0
21 22 2 0 0 0 0
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23 24 2 0 0 0 0
24 25 1 0 0 0 0
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3 43 1 1 0 0 0
5 28 1 1 0 0 0
5 29 1 6 0 0 0
6 29 1 6 0 0 0
9 30 1 0 0 0 0
13 31 1 0 0 0 0
18 32 1 0 0 0 0
22 33 1 0 0 0 0
35 25 1 0 0 0 0
25 36 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
38 63 1 1 0 0 0
35 41 1 6 0 0 0
25 41 1 6 0 0 0
35 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 55 2 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 2 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 75 2 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
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72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
M END
3D MOL for HMDB0303015 (Violaxanthin linoleate linolenate)HMDB0303015
RDKit 3D
Violaxanthin linoleate linolenate
196199 0 0 0 0 0 0 0 0999 V2000
0.8664 -1.0018 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 0.4246 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 0.7353 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 1.6844 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 2.5254 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 1.9257 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 1.4611 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 1.5186 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 1.9366 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6288 2.9796 -4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 4.1591 -3.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 5.4000 -4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 5.2991 -3.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 5.3166 -2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 5.1503 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 3.8963 -2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1857 3.8447 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8850 2.5592 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9742 2.5675 -2.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3237 1.3302 -1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9107 0.0703 -1.9690 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7152 -0.7771 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 -1.7306 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7889 -2.8269 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 -1.1814 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -2.5544 -2.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3204 -3.1663 -2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -4.2183 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -4.3149 -2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -3.1216 -3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 -5.3634 -2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -5.1238 -2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 -5.9432 -3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -5.1144 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2912 -5.4665 -4.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -4.4084 -4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2930 1.1059 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5221 -0.2582 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3939 1.6656 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 2.3328 1.2716 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3062 3.4711 1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 2.3157 2.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4076 2.3459 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4949 1.8215 3.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 0.7722 3.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1009 -1.1017 5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3525 -2.4254 5.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 -3.3304 5.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -4.6928 5.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -5.4197 4.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 -4.4776 4.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -3.9685 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -2.8464 5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -2.1074 6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 -0.8045 6.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 0.0922 5.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 1.0032 6.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 2.3073 6.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 2.9064 5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 3.8124 4.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 4.9580 5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 5.7590 4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 6.5307 3.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 0.4170 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 1.7120 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 2.5497 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 1.3392 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8757 -2.9349 -2.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3031 -2.0219 -3.2285 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.0080 0.1344 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 1.8466 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 3.5118 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 2.6468 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 1.9030 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 1.0481 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 0.5591 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 2.2530 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 1.1109 -4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 3.0759 -5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 4.2878 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 4.1363 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 5.6161 -5.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 6.2672 -3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6304 4.3773 -4.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 6.1330 -4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 6.3617 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 4.6370 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 5.9942 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1973 5.2052 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 2.9865 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 3.9308 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1430 4.1100 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7631 4.6814 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9692 0.2534 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6613 -1.3595 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5975 -0.1764 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9397 -3.6031 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7652 -3.2497 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 -2.3403 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 -0.3209 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -1.0049 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -1.9462 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -2.3122 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -5.1227 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -3.5000 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 -2.6538 -4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 -2.4220 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -6.3049 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -4.0474 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 -6.9437 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6155 -0.8211 -5.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -0.3749 -3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5059 1.9115 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 -1.0657 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -0.2249 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 -0.4391 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 2.9758 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 0.6984 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9103 1.5499 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5836 2.0869 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8181 3.3533 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3879 1.3173 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 2.6194 4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5165 1.0592 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 -2.3848 7.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 -2.6998 5.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -2.7826 5.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 -3.3928 4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 -4.8189 6.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -5.3516 5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -5.6255 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -6.3388 5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 -3.6556 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -5.1117 4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -4.8307 6.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -3.7223 6.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 -2.2178 4.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -3.3949 4.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -2.6488 7.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -0.3381 7.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -0.4896 5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 0.6165 5.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 0.5313 7.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 2.9439 7.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 3.6806 6.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 2.2772 5.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 4.2384 4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 3.1788 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 5.6538 5.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 4.5705 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 6.2906 4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 4.9327 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 6.2864 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 6.1819 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 7.6061 3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 -0.0126 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -0.2593 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 3.1397 3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 1.8950 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 3.2211 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 1.8054 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 0.2224 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 1.8037 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7319 -3.6144 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0666 -2.5855 -5.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4638 -1.8759 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8959 -0.1426 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3149 -0.1767 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 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
23 25 1 0
23 26 1 0
26 27 1 6
27 28 2 0
28 29 1 0
29 30 1 0
29 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 1 0
34 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
49 48 1 6
49 50 1 0
50 51 1 0
51 52 1 6
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 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 2 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
54 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
26 79 1 0
79 80 1 0
80 81 1 6
80 82 1 0
82 21 1 0
80 26 1 0
51 49 1 0
76 49 1 0
1 83 1 0
1 84 1 0
1 85 1 0
2 86 1 0
2 87 1 0
3 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
16108 1 0
16109 1 0
17110 1 0
17111 1 0
21112 1 6
22113 1 0
22114 1 0
24115 1 0
24116 1 0
24117 1 0
25118 1 0
25119 1 0
25120 1 0
27121 1 0
28122 1 0
30123 1 0
30124 1 0
30125 1 0
31126 1 0
32127 1 0
33128 1 0
35129 1 0
35130 1 0
35131 1 0
36132 1 0
37133 1 0
38134 1 0
39135 1 0
41136 1 0
41137 1 0
41138 1 0
42139 1 0
43140 1 0
44141 1 0
46142 1 0
46143 1 0
46144 1 0
47145 1 0
48146 1 0
52147 1 0
52148 1 0
52149 1 0
53150 1 0
53151 1 0
54152 1 1
58153 1 0
58154 1 0
59155 1 0
59156 1 0
60157 1 0
60158 1 0
61159 1 0
61160 1 0
62161 1 0
62162 1 0
63163 1 0
63164 1 0
64165 1 0
64166 1 0
65167 1 0
66168 1 0
67169 1 0
67170 1 0
68171 1 0
69172 1 0
70173 1 0
70174 1 0
71175 1 0
71176 1 0
72177 1 0
72178 1 0
73179 1 0
73180 1 0
74181 1 0
74182 1 0
74183 1 0
75184 1 0
75185 1 0
77186 1 0
77187 1 0
77188 1 0
78189 1 0
78190 1 0
78191 1 0
81192 1 0
81193 1 0
81194 1 0
82195 1 0
82196 1 0
M END
3D SDF for HMDB0303015 (Violaxanthin linoleate linolenate)
Mrv0541 02241212522D
82 85 0 0 0 0 999 V2000
-4.2134 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4989 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7905 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3250 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2619 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6635 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2194 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3628 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0773 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7918 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
3 43 1 1 0 0 0
5 28 1 1 0 0 0
5 29 1 6 0 0 0
6 29 1 6 0 0 0
9 30 1 0 0 0 0
13 31 1 0 0 0 0
18 32 1 0 0 0 0
22 33 1 0 0 0 0
35 25 1 0 0 0 0
25 36 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
38 63 1 1 0 0 0
35 41 1 6 0 0 0
25 41 1 6 0 0 0
35 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 55 2 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 2 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 75 2 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 2 0 0 0 0
73 74 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303015
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1
> <INCHI_KEY>
XTQLPSFUMDUTBI-COOCWZOPSA-N
> <FORMULA>
C76H114O6
> <MOLECULAR_WEIGHT>
1123.7148
> <EXACT_MASS>
1122.86154138
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
143.810627441975
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
11.02
> <JCHEM_LOGP>
21.068235291999997
> <ALOGPS_LOGS>
-7.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9811701152958077
> <JCHEM_POLAR_SURFACE_AREA>
77.66
> <JCHEM_REFRACTIVITY>
363.4967999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303015 (Violaxanthin linoleate linolenate)HMDB0303015
RDKit 3D
Violaxanthin linoleate linolenate
196199 0 0 0 0 0 0 0 0999 V2000
0.8664 -1.0018 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 0.4246 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 0.7353 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 1.6844 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 2.5254 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 1.9257 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 1.4611 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 1.5186 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 1.9366 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6288 2.9796 -4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 4.1591 -3.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 5.4000 -4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 5.2991 -3.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 5.3166 -2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 5.1503 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 3.8963 -2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1857 3.8447 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8850 2.5592 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9742 2.5675 -2.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3237 1.3302 -1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9107 0.0703 -1.9690 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7152 -0.7771 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5969 -1.7306 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7889 -2.8269 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2073 -1.1814 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -2.5544 -2.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3204 -3.1663 -2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -4.2183 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -4.3149 -2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -3.1216 -3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
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82196 1 0
M END
PDB for HMDB0303015 (Violaxanthin linoleate linolenate)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -7.865 0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.199 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.199 -1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.865 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.531 -1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.531 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.198 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.864 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.530 0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.197 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.137 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.471 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.804 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.138 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.472 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.805 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.139 0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.473 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.807 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.140 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.474 0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.808 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.141 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.475 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.809 0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.635 2.104 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.095 2.104 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.761 -2.874 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.099 -0.867 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.530 2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.804 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.473 -1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.808 -1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.142 3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.809 2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.142 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.476 0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.476 2.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.273 -1.144 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.022 -1.059 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 17.475 1.540 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 18.039 3.644 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -10.532 -2.310 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -11.866 -1.540 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -13.200 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -14.533 -1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -15.867 -2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -17.201 -1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -18.535 -2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -19.868 -1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -21.202 -2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -22.536 -1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -23.869 -2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -23.869 -3.850 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -11.866 0.000 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -25.203 -4.620 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -25.203 -6.160 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -23.869 -6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -22.536 -6.160 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -21.202 -6.930 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -19.868 -6.160 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -18.535 -6.930 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 22.810 3.080 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 24.143 3.850 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.477 3.080 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.811 3.850 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.144 3.080 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.478 3.850 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 30.812 3.080 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 32.145 3.850 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.479 3.080 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.813 3.850 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 36.146 3.080 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 36.146 1.540 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 24.143 5.390 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 37.480 0.770 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.480 -0.770 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 36.146 -1.540 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 36.146 -3.080 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 34.813 -3.850 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 33.479 -3.080 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 32.145 -3.850 0.000 0.00 0.00 C+0 CONECT 1 2 6 26 27 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 CONECT 5 4 6 28 29 CONECT 6 1 5 7 29 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 30 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 31 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 32 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 33 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 35 36 41 CONECT 26 1 CONECT 27 1 CONECT 28 5 CONECT 29 5 6 CONECT 30 9 CONECT 31 13 CONECT 32 18 CONECT 33 22 CONECT 34 35 38 CONECT 35 25 34 41 42 CONECT 36 25 37 39 40 CONECT 37 36 38 CONECT 38 34 37 63 CONECT 39 36 CONECT 40 36 CONECT 41 35 25 CONECT 42 35 CONECT 43 3 44 CONECT 44 43 45 55 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 56 CONECT 55 44 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 CONECT 63 38 64 CONECT 64 63 65 75 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 76 CONECT 75 64 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END 3D PDB for HMDB0303015 (Violaxanthin linoleate linolenate)COMPND HMDB0303015 HETATM 1 C1 UNL 1 0.866 -1.002 0.656 1.00 0.00 C HETATM 2 C2 UNL 1 0.645 0.425 1.278 1.00 0.00 C HETATM 3 C3 UNL 1 1.849 0.735 2.113 1.00 0.00 C HETATM 4 C4 UNL 1 2.691 1.684 1.788 1.00 0.00 C HETATM 5 C5 UNL 1 2.521 2.525 0.527 1.00 0.00 C HETATM 6 C6 UNL 1 3.567 1.926 -0.423 1.00 0.00 C HETATM 7 C7 UNL 1 3.261 1.461 -1.638 1.00 0.00 C HETATM 8 C8 UNL 1 1.899 1.519 -2.139 1.00 0.00 C HETATM 9 C9 UNL 1 1.977 1.937 -3.566 1.00 0.00 C HETATM 10 C10 UNL 1 1.629 2.980 -4.179 1.00 0.00 C HETATM 11 C11 UNL 1 1.041 4.159 -3.549 1.00 0.00 C HETATM 12 C12 UNL 1 1.845 5.400 -4.062 1.00 0.00 C HETATM 13 C13 UNL 1 3.289 5.299 -3.818 1.00 0.00 C HETATM 14 C14 UNL 1 3.688 5.317 -2.382 1.00 0.00 C HETATM 15 C15 UNL 1 5.135 5.150 -2.063 1.00 0.00 C HETATM 16 C16 UNL 1 5.786 3.896 -2.534 1.00 0.00 C HETATM 17 C17 UNL 1 7.186 3.845 -1.931 1.00 0.00 C HETATM 18 C18 UNL 1 7.885 2.559 -2.202 1.00 0.00 C HETATM 19 O1 UNL 1 8.974 2.568 -2.794 1.00 0.00 O HETATM 20 O2 UNL 1 7.324 1.330 -1.792 1.00 0.00 O HETATM 21 C19 UNL 1 7.911 0.070 -1.969 1.00 0.00 C HETATM 22 C20 UNL 1 7.715 -0.777 -0.769 1.00 0.00 C HETATM 23 C21 UNL 1 6.597 -1.731 -0.824 1.00 0.00 C HETATM 24 C22 UNL 1 6.789 -2.827 0.252 1.00 0.00 C HETATM 25 C23 UNL 1 5.207 -1.181 -0.645 1.00 0.00 C HETATM 26 C24 UNL 1 6.601 -2.554 -2.152 1.00 0.00 C HETATM 27 C25 UNL 1 5.320 -3.166 -2.355 1.00 0.00 C HETATM 28 C26 UNL 1 4.640 -4.218 -2.286 1.00 0.00 C HETATM 29 C27 UNL 1 3.279 -4.315 -2.603 1.00 0.00 C HETATM 30 C28 UNL 1 2.662 -3.122 -3.371 1.00 0.00 C HETATM 31 C29 UNL 1 2.410 -5.363 -2.629 1.00 0.00 C HETATM 32 C30 UNL 1 1.109 -5.124 -2.953 1.00 0.00 C HETATM 33 C31 UNL 1 0.061 -5.943 -3.223 1.00 0.00 C HETATM 34 C32 UNL 1 -1.132 -5.114 -3.497 1.00 0.00 C HETATM 35 C33 UNL 1 -1.277 -3.835 -2.650 1.00 0.00 C HETATM 36 C34 UNL 1 -2.291 -5.467 -4.066 1.00 0.00 C HETATM 37 C35 UNL 1 -3.227 -4.408 -4.166 1.00 0.00 C HETATM 38 C36 UNL 1 -4.427 -4.249 -4.665 1.00 0.00 C HETATM 39 C37 UNL 1 -5.018 -2.960 -4.499 1.00 0.00 C HETATM 40 C38 UNL 1 -5.813 -2.074 -4.608 1.00 0.00 C HETATM 41 C39 UNL 1 -6.765 -3.268 -5.678 1.00 0.00 C HETATM 42 C40 UNL 1 -6.842 -1.088 -4.883 1.00 0.00 C HETATM 43 C41 UNL 1 -6.690 -0.104 -3.888 1.00 0.00 C HETATM 44 C42 UNL 1 -6.925 0.988 -3.248 1.00 0.00 C HETATM 45 C43 UNL 1 -6.293 1.106 -1.997 1.00 0.00 C HETATM 46 C44 UNL 1 -5.522 -0.258 -1.823 1.00 0.00 C HETATM 47 C45 UNL 1 -6.209 2.038 -0.975 1.00 0.00 C HETATM 48 C46 UNL 1 -5.394 1.666 0.033 1.00 0.00 C HETATM 49 C47 UNL 1 -5.044 2.333 1.272 1.00 0.00 C HETATM 50 O3 UNL 1 -5.306 3.471 1.881 1.00 0.00 O HETATM 51 C48 UNL 1 -5.894 2.316 2.383 1.00 0.00 C HETATM 52 C49 UNL 1 -7.408 2.346 2.185 1.00 0.00 C HETATM 53 C50 UNL 1 -5.495 1.822 3.737 1.00 0.00 C HETATM 54 C51 UNL 1 -4.418 0.772 3.750 1.00 0.00 C HETATM 55 O4 UNL 1 -4.876 -0.504 4.276 1.00 0.00 O HETATM 56 C52 UNL 1 -4.101 -1.102 5.280 1.00 0.00 C HETATM 57 O5 UNL 1 -3.078 -0.441 5.662 1.00 0.00 O HETATM 58 C53 UNL 1 -4.352 -2.425 5.905 1.00 0.00 C HETATM 59 C54 UNL 1 -3.316 -3.330 5.225 1.00 0.00 C HETATM 60 C55 UNL 1 -3.154 -4.693 5.736 1.00 0.00 C HETATM 61 C56 UNL 1 -2.096 -5.420 4.876 1.00 0.00 C HETATM 62 C57 UNL 1 -0.950 -4.478 4.732 1.00 0.00 C HETATM 63 C58 UNL 1 -0.353 -3.968 6.029 1.00 0.00 C HETATM 64 C59 UNL 1 0.620 -2.846 5.610 1.00 0.00 C HETATM 65 C60 UNL 1 1.248 -2.107 6.700 1.00 0.00 C HETATM 66 C61 UNL 1 1.178 -0.805 6.801 1.00 0.00 C HETATM 67 C62 UNL 1 0.479 0.092 5.895 1.00 0.00 C HETATM 68 C63 UNL 1 -0.434 1.003 6.667 1.00 0.00 C HETATM 69 C64 UNL 1 -0.238 2.307 6.614 1.00 0.00 C HETATM 70 C65 UNL 1 0.850 2.906 5.859 1.00 0.00 C HETATM 71 C66 UNL 1 0.364 3.812 4.766 1.00 0.00 C HETATM 72 C67 UNL 1 -0.549 4.958 5.251 1.00 0.00 C HETATM 73 C68 UNL 1 -1.059 5.759 4.078 1.00 0.00 C HETATM 74 C69 UNL 1 -0.062 6.531 3.320 1.00 0.00 C HETATM 75 C70 UNL 1 -3.993 0.417 2.311 1.00 0.00 C HETATM 76 C71 UNL 1 -3.617 1.712 1.648 1.00 0.00 C HETATM 77 C72 UNL 1 -2.771 2.550 2.492 1.00 0.00 C HETATM 78 C73 UNL 1 -2.926 1.339 0.318 1.00 0.00 C HETATM 79 O6 UNL 1 7.876 -2.935 -2.439 1.00 0.00 O HETATM 80 C74 UNL 1 7.303 -2.022 -3.228 1.00 0.00 C HETATM 81 C75 UNL 1 7.031 -2.574 -4.638 1.00 0.00 C HETATM 82 C76 UNL 1 7.369 -0.536 -3.236 1.00 0.00 C HETATM 83 H1 UNL 1 0.280 -1.788 1.152 1.00 0.00 H HETATM 84 H2 UNL 1 0.588 -0.986 -0.421 1.00 0.00 H HETATM 85 H3 UNL 1 1.953 -1.248 0.815 1.00 0.00 H HETATM 86 H4 UNL 1 0.435 1.150 0.505 1.00 0.00 H HETATM 87 H5 UNL 1 -0.215 0.309 1.943 1.00 0.00 H HETATM 88 H6 UNL 1 2.008 0.134 3.040 1.00 0.00 H HETATM 89 H7 UNL 1 3.531 1.847 2.459 1.00 0.00 H HETATM 90 H8 UNL 1 2.963 3.512 0.833 1.00 0.00 H HETATM 91 H9 UNL 1 1.543 2.647 0.195 1.00 0.00 H HETATM 92 H10 UNL 1 4.576 1.903 -0.078 1.00 0.00 H HETATM 93 H11 UNL 1 4.078 1.048 -2.234 1.00 0.00 H HETATM 94 H12 UNL 1 1.357 0.559 -2.155 1.00 0.00 H HETATM 95 H13 UNL 1 1.303 2.253 -1.566 1.00 0.00 H HETATM 96 H14 UNL 1 2.444 1.111 -4.231 1.00 0.00 H HETATM 97 H15 UNL 1 1.748 3.076 -5.307 1.00 0.00 H HETATM 98 H16 UNL 1 0.016 4.288 -3.876 1.00 0.00 H HETATM 99 H17 UNL 1 1.068 4.136 -2.460 1.00 0.00 H HETATM 100 H18 UNL 1 1.570 5.616 -5.143 1.00 0.00 H HETATM 101 H19 UNL 1 1.395 6.267 -3.477 1.00 0.00 H HETATM 102 H20 UNL 1 3.630 4.377 -4.393 1.00 0.00 H HETATM 103 H21 UNL 1 3.768 6.133 -4.376 1.00 0.00 H HETATM 104 H22 UNL 1 3.379 6.362 -1.974 1.00 0.00 H HETATM 105 H23 UNL 1 3.048 4.637 -1.833 1.00 0.00 H HETATM 106 H24 UNL 1 5.710 5.994 -2.434 1.00 0.00 H HETATM 107 H25 UNL 1 5.197 5.205 -0.925 1.00 0.00 H HETATM 108 H26 UNL 1 5.310 2.987 -2.271 1.00 0.00 H HETATM 109 H27 UNL 1 5.803 3.931 -3.651 1.00 0.00 H HETATM 110 H28 UNL 1 7.143 4.110 -0.840 1.00 0.00 H HETATM 111 H29 UNL 1 7.763 4.681 -2.420 1.00 0.00 H HETATM 112 H30 UNL 1 8.969 0.253 -2.210 1.00 0.00 H HETATM 113 H31 UNL 1 8.661 -1.360 -0.569 1.00 0.00 H HETATM 114 H32 UNL 1 7.598 -0.176 0.185 1.00 0.00 H HETATM 115 H33 UNL 1 5.940 -3.603 0.084 1.00 0.00 H HETATM 116 H34 UNL 1 7.765 -3.250 0.280 1.00 0.00 H HETATM 117 H35 UNL 1 6.511 -2.340 1.210 1.00 0.00 H HETATM 118 H36 UNL 1 5.309 -0.321 0.035 1.00 0.00 H HETATM 119 H37 UNL 1 4.790 -1.005 -1.611 1.00 0.00 H HETATM 120 H38 UNL 1 4.638 -1.946 -0.080 1.00 0.00 H HETATM 121 H39 UNL 1 4.631 -2.312 -2.828 1.00 0.00 H HETATM 122 H40 UNL 1 5.182 -5.123 -1.910 1.00 0.00 H HETATM 123 H41 UNL 1 1.963 -3.500 -4.140 1.00 0.00 H HETATM 124 H42 UNL 1 3.468 -2.654 -4.032 1.00 0.00 H HETATM 125 H43 UNL 1 2.299 -2.422 -2.676 1.00 0.00 H HETATM 126 H44 UNL 1 2.855 -6.305 -2.346 1.00 0.00 H HETATM 127 H45 UNL 1 0.767 -4.047 -3.046 1.00 0.00 H HETATM 128 H46 UNL 1 0.206 -6.944 -3.213 1.00 0.00 H HETATM 129 H47 UNL 1 -2.241 -3.816 -2.128 1.00 0.00 H HETATM 130 H48 UNL 1 -0.559 -3.942 -1.768 1.00 0.00 H HETATM 131 H49 UNL 1 -0.953 -2.994 -3.236 1.00 0.00 H HETATM 132 H50 UNL 1 -2.380 -6.489 -4.356 1.00 0.00 H HETATM 133 H51 UNL 1 -2.823 -3.398 -3.833 1.00 0.00 H HETATM 134 H52 UNL 1 -4.828 -5.091 -5.129 1.00 0.00 H HETATM 135 H53 UNL 1 -4.266 -2.276 -3.703 1.00 0.00 H HETATM 136 H54 UNL 1 -7.117 -3.805 -4.825 1.00 0.00 H HETATM 137 H55 UNL 1 -5.887 -3.551 -6.246 1.00 0.00 H HETATM 138 H56 UNL 1 -7.363 -2.496 -6.081 1.00 0.00 H HETATM 139 H57 UNL 1 -7.616 -0.821 -5.424 1.00 0.00 H HETATM 140 H58 UNL 1 -5.443 -0.375 -3.701 1.00 0.00 H HETATM 141 H59 UNL 1 -7.506 1.911 -3.388 1.00 0.00 H HETATM 142 H60 UNL 1 -6.219 -1.066 -2.193 1.00 0.00 H HETATM 143 H61 UNL 1 -4.537 -0.225 -2.048 1.00 0.00 H HETATM 144 H62 UNL 1 -5.747 -0.439 -0.669 1.00 0.00 H HETATM 145 H63 UNL 1 -6.686 2.976 -0.779 1.00 0.00 H HETATM 146 H64 UNL 1 -4.888 0.698 -0.093 1.00 0.00 H HETATM 147 H65 UNL 1 -7.910 1.550 2.822 1.00 0.00 H HETATM 148 H66 UNL 1 -7.584 2.087 1.111 1.00 0.00 H HETATM 149 H67 UNL 1 -7.818 3.353 2.331 1.00 0.00 H HETATM 150 H68 UNL 1 -6.388 1.317 4.226 1.00 0.00 H HETATM 151 H69 UNL 1 -5.231 2.619 4.452 1.00 0.00 H HETATM 152 H70 UNL 1 -3.516 1.059 4.259 1.00 0.00 H HETATM 153 H71 UNL 1 -4.213 -2.385 7.016 1.00 0.00 H HETATM 154 H72 UNL 1 -5.397 -2.700 5.651 1.00 0.00 H HETATM 155 H73 UNL 1 -2.377 -2.783 5.285 1.00 0.00 H HETATM 156 H74 UNL 1 -3.679 -3.393 4.167 1.00 0.00 H HETATM 157 H75 UNL 1 -2.810 -4.819 6.774 1.00 0.00 H HETATM 158 H76 UNL 1 -4.084 -5.352 5.655 1.00 0.00 H HETATM 159 H77 UNL 1 -2.506 -5.625 3.896 1.00 0.00 H HETATM 160 H78 UNL 1 -1.815 -6.339 5.354 1.00 0.00 H HETATM 161 H79 UNL 1 -1.134 -3.656 4.038 1.00 0.00 H HETATM 162 H80 UNL 1 -0.105 -5.112 4.275 1.00 0.00 H HETATM 163 H81 UNL 1 0.283 -4.831 6.448 1.00 0.00 H HETATM 164 H82 UNL 1 -1.032 -3.722 6.813 1.00 0.00 H HETATM 165 H83 UNL 1 0.093 -2.218 4.881 1.00 0.00 H HETATM 166 H84 UNL 1 1.413 -3.395 4.981 1.00 0.00 H HETATM 167 H85 UNL 1 1.837 -2.649 7.458 1.00 0.00 H HETATM 168 H86 UNL 1 1.713 -0.338 7.686 1.00 0.00 H HETATM 169 H87 UNL 1 -0.274 -0.490 5.230 1.00 0.00 H HETATM 170 H88 UNL 1 1.083 0.617 5.128 1.00 0.00 H HETATM 171 H89 UNL 1 -1.237 0.531 7.216 1.00 0.00 H HETATM 172 H90 UNL 1 -0.944 2.944 7.180 1.00 0.00 H HETATM 173 H91 UNL 1 1.370 3.681 6.586 1.00 0.00 H HETATM 174 H92 UNL 1 1.678 2.277 5.561 1.00 0.00 H HETATM 175 H93 UNL 1 1.180 4.238 4.177 1.00 0.00 H HETATM 176 H94 UNL 1 -0.288 3.179 4.084 1.00 0.00 H HETATM 177 H95 UNL 1 0.118 5.654 5.891 1.00 0.00 H HETATM 178 H96 UNL 1 -1.334 4.570 5.847 1.00 0.00 H HETATM 179 H97 UNL 1 -1.959 6.291 4.325 1.00 0.00 H HETATM 180 H98 UNL 1 -1.473 4.933 3.334 1.00 0.00 H HETATM 181 H99 UNL 1 0.998 6.286 3.631 1.00 0.00 H HETATM 182 HA0 UNL 1 -0.150 6.182 2.226 1.00 0.00 H HETATM 183 HA1 UNL 1 -0.243 7.606 3.237 1.00 0.00 H HETATM 184 HA2 UNL 1 -4.869 -0.013 1.775 1.00 0.00 H HETATM 185 HA3 UNL 1 -3.174 -0.259 2.361 1.00 0.00 H HETATM 186 HA4 UNL 1 -3.307 3.140 3.207 1.00 0.00 H HETATM 187 HA5 UNL 1 -2.023 1.895 3.098 1.00 0.00 H HETATM 188 HA6 UNL 1 -2.108 3.221 1.853 1.00 0.00 H HETATM 189 HA7 UNL 1 -1.932 1.805 0.279 1.00 0.00 H HETATM 190 HA8 UNL 1 -2.896 0.222 0.232 1.00 0.00 H HETATM 191 HA9 UNL 1 -3.524 1.804 -0.520 1.00 0.00 H HETATM 192 HB0 UNL 1 6.732 -3.614 -4.617 1.00 0.00 H HETATM 193 HB1 UNL 1 8.067 -2.585 -5.094 1.00 0.00 H HETATM 194 HB2 UNL 1 6.464 -1.876 -5.278 1.00 0.00 H HETATM 195 HB3 UNL 1 7.896 -0.143 -4.086 1.00 0.00 H HETATM 196 HB4 UNL 1 6.315 -0.177 -3.347 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 86 87 CONECT 3 4 4 88 CONECT 4 5 89 CONECT 5 6 90 91 CONECT 6 7 7 92 CONECT 7 8 93 CONECT 8 9 94 95 CONECT 9 10 10 96 CONECT 10 11 97 CONECT 11 12 98 99 CONECT 12 13 100 101 CONECT 13 14 102 103 CONECT 14 15 104 105 CONECT 15 16 106 107 CONECT 16 17 108 109 CONECT 17 18 110 111 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 82 112 CONECT 22 23 113 114 CONECT 23 24 25 26 CONECT 24 115 116 117 CONECT 25 118 119 120 CONECT 26 27 79 80 CONECT 27 28 28 121 CONECT 28 29 122 CONECT 29 30 31 31 CONECT 30 123 124 125 CONECT 31 32 126 CONECT 32 33 33 127 CONECT 33 34 128 CONECT 34 35 36 36 CONECT 35 129 130 131 CONECT 36 37 132 CONECT 37 38 38 133 CONECT 38 39 134 CONECT 39 40 40 135 CONECT 40 41 42 CONECT 41 136 137 138 CONECT 42 43 43 139 CONECT 43 44 140 CONECT 44 45 45 141 CONECT 45 46 47 CONECT 46 142 143 144 CONECT 47 48 48 145 CONECT 48 49 146 CONECT 49 50 51 76 CONECT 50 51 CONECT 51 52 53 CONECT 52 147 148 149 CONECT 53 54 150 151 CONECT 54 55 75 152 CONECT 55 56 CONECT 56 57 57 58 CONECT 58 59 153 154 CONECT 59 60 155 156 CONECT 60 61 157 158 CONECT 61 62 159 160 CONECT 62 63 161 162 CONECT 63 64 163 164 CONECT 64 65 165 166 CONECT 65 66 66 167 CONECT 66 67 168 CONECT 67 68 169 170 CONECT 68 69 69 171 CONECT 69 70 172 CONECT 70 71 173 174 CONECT 71 72 175 176 CONECT 72 73 177 178 CONECT 73 74 179 180 CONECT 74 181 182 183 CONECT 75 76 184 185 CONECT 76 77 78 CONECT 77 186 187 188 CONECT 78 189 190 191 CONECT 79 80 CONECT 80 81 82 CONECT 81 192 193 194 CONECT 82 195 196 END SMILES for HMDB0303015 (Violaxanthin linoleate linolenate)CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 INCHI for HMDB0303015 (Violaxanthin linoleate linolenate)InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 3D Structure for HMDB0303015 (Violaxanthin linoleate linolenate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H114O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1123.7148 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1122.86154138 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTQLPSFUMDUTBI-COOCWZOPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB007295 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696429 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
