Showing NP-Card for pittosporumxanthin A4 (NP0033651)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:36:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033651 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pittosporumxanthin A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pittosporumxanthin A4 is found in Pittosporum tobira. pittosporumxanthin A4 was first documented in 2008 (Maoka, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033651 (pittosporumxanthin A4)
Mrv1652306202119363D
179185 0 0 0 0 999 V2000
-0.7860 -8.7645 -7.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0234 8.1201 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0033651 (pittosporumxanthin A4)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
-0.7860 -8.7645 -7.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 -7.6131 -6.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6459 -5.3246 -6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -4.4592 -5.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -3.2056 -5.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -2.9351 -4.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7353 -1.1105 -3.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6633 0.9362 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.8497 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 1.7802 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 3.0942 -1.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3769 0.5021 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9697 -2.5721 2.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4079 -2.5558 2.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1459 -4.9573 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -5.3899 3.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0554 9.2401 0.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5618 8.8709 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 8.9559 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 8.4806 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 8.5880 2.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0234 8.1201 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 7.8581 4.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 6.3637 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 5.7526 5.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 4.2219 5.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9168 3.8450 3.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 3.6973 6.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 2.3880 6.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 1.1804 5.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -0.1534 6.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6457 -1.3194 5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -0.2208 6.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 9.0886 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2738 -10.2018 -2.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4673 11.3524 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 10.9664 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 9.5227 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 7.8609 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 9.9860 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 8.3345 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 9.0844 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 7.4470 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 9.6519 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 8.7367 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 7.0799 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 8.2033 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 7.9795 4.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 8.3604 4.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 6.2276 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 5.8357 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 5.9793 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 6.2390 5.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 3.7689 4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 2.7764 3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 4.0737 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 4.3898 3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 3.5771 6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 4.4380 7.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 2.1813 7.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 2.5390 6.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.3151 5.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 1.1281 5.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -0.2635 7.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -2.2791 6.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -1.3141 5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -1.2639 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -1.2016 7.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 -0.0544 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 0.5278 7.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0
72 73 1 0
14 15 1 0
15 16 1 0
70 69 1 0
23 24 1 0
24 25 1 0
69 67 1 0
25 26 1 0
67 65 1 0
26 27 2 0
65 73 1 0
27 29 1 0
58 59 1 0
16 23 2 0
23 22 1 0
52 53 1 0
21 19 1 0
64 63 2 0
19 17 2 0
17 16 1 0
21 22 2 0
49 50 1 0
63 2 1 0
2 3 2 0
54 55 1 0
3 4 1 0
21 62 1 0
22 42 1 0
42 43 1 0
43 44 1 0
44 62 1 0
44 46 1 6
53 54 1 0
19 20 1 0
4 5 2 0
17 18 1 0
59 60 1 0
14 25 1 0
5 6 1 0
70 71 1 0
49 51 1 0
73 74 1 1
6 8 2 0
44 45 1 0
59 61 1 0
73 75 1 0
8 9 1 0
14 92 1 1
49 48 1 0
25101 1 6
9 10 2 0
67 66 1 0
72 70 1 0
27 28 1 0
10 11 1 0
54 56 1 0
31 30 1 6
31 39 1 0
11 12 2 0
47 48 1 0
12 14 1 0
56 57 1 0
12 13 1 0
31 33 1 0
39 38 1 0
38 36 1 0
36 35 1 0
35 33 1 0
51 52 1 0
36 37 1 0
67 68 1 6
39 40 1 6
57 58 1 0
33 34 1 6
2 1 1 0
33 32 1 0
31 32 1 0
47 46 1 0
39 41 1 0
29 30 2 0
65 64 1 6
65 66 1 0
47132 1 0
47133 1 0
46130 1 0
46131 1 0
48134 1 0
48135 1 0
49136 1 1
51140 1 0
51141 1 0
52142 1 0
52143 1 0
53144 1 0
53145 1 0
54146 1 6
56150 1 0
56151 1 0
57152 1 0
57153 1 0
58154 1 0
58155 1 0
59156 1 1
50137 1 0
50138 1 0
50139 1 0
55147 1 0
55148 1 0
55149 1 0
60157 1 0
60158 1 0
60159 1 0
61160 1 0
61161 1 0
61162 1 0
72172 1 0
72173 1 0
70170 1 1
69168 1 0
69169 1 0
64164 1 0
63163 1 0
3 79 1 0
4 80 1 0
5 81 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 0
13 89 1 0
13 90 1 0
13 91 1 0
68165 1 0
68166 1 0
68167 1 0
1 76 1 0
1 77 1 0
1 78 1 0
7 82 1 0
7 83 1 0
7 84 1 0
24 99 1 0
24100 1 0
26102 1 0
29106 1 0
42123 1 0
42124 1 0
43125 1 0
43126 1 0
20 96 1 0
20 97 1 0
20 98 1 0
18 93 1 0
18 94 1 0
18 95 1 0
71171 1 0
74174 1 0
74175 1 0
74176 1 0
45127 1 0
45128 1 0
45129 1 0
75177 1 0
75178 1 0
75179 1 0
28103 1 0
28104 1 0
28105 1 0
30107 1 0
38115 1 0
38116 1 0
36113 1 1
35111 1 0
35112 1 0
37114 1 0
40117 1 0
40118 1 0
40119 1 0
34108 1 0
34109 1 0
34110 1 0
41120 1 0
41121 1 0
41122 1 0
M END
3D SDF for NP0033651 (pittosporumxanthin A4)
Mrv1652306202119363D
179185 0 0 0 0 999 V2000
-0.7860 -8.7645 -7.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 -7.6131 -6.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -6.5350 -6.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 -5.3246 -6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -4.4592 -5.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -3.2056 -5.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -2.9351 -4.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -2.3807 -4.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -1.1105 -3.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -0.3107 -3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 0.9362 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.8497 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 1.7802 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 3.0942 -1.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9361 4.1123 -2.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 5.3173 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 6.4065 -3.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 6.2072 -4.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 7.6644 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 8.8436 -3.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 7.8237 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 6.7452 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 5.4663 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 4.2745 0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3946 2.9446 -0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7811 1.8170 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 0.7397 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 0.5021 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -0.2729 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9697 -2.5721 2.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4079 -2.5558 2.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -3.5800 1.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2372 -3.3844 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -4.9573 2.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1782 -5.3899 3.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9298 -4.2765 4.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2848 -2.9929 3.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2306 -3.2172 3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -1.8656 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 6.9519 1.1016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7747 8.4267 1.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0554 9.2401 0.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1035 10.7327 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 8.8709 0.4034 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3116 8.9559 1.7364 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7608 8.4806 1.5822 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5885 8.5880 2.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0234 8.1201 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 7.8581 4.0941 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7016 6.3637 3.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0560 5.7526 5.1378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8603 4.2219 5.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9168 3.8450 3.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 3.6973 6.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9632 2.3880 6.8807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6623 1.1804 5.9909 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1353 -0.1534 6.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6457 -1.3194 5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -0.2208 6.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 9.0886 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -7.7424 -4.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -8.7273 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -8.8784 -2.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2738 -10.2018 -2.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 -9.2446 -2.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0638 -9.5729 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -8.8572 -0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6113 -8.6560 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4740 -8.1175 1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -7.6737 -0.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7299 -8.1871 -2.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9146 -9.1790 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 -6.9538 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 -8.9126 -7.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 -8.5945 -8.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 -9.6904 -6.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -6.5341 -8.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -5.1292 -6.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -4.6966 -5.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.0236 -4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 -3.7564 -4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -2.8299 -5.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -2.6716 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -0.8017 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -0.6102 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 1.1239 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 1.6172 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 2.7218 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 0.9875 -4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 3.4077 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4347 -0.3016 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 0.2242 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 1.3862 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 0.0164 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -1.8941 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -2.3295 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1995 -3.8600 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -3.8411 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 -5.6840 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 -4.9729 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 -6.2519 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -6.5879 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -4.0244 4.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 -4.6611 5.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 -3.6707 4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -3.8573 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -2.2709 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -0.9372 4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -1.6374 4.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -2.1492 5.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 6.4421 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 6.5155 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 8.5716 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 8.7660 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 11.0438 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 11.3524 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 10.9664 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 9.5227 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 7.8609 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 9.9860 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 8.3345 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 9.0844 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 7.4470 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 9.6519 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 8.7367 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 7.0799 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 8.2033 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 7.9795 4.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 8.3604 4.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 6.2276 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 5.8357 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 5.9793 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 6.2390 5.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 3.7689 4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 2.7764 3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 4.0737 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 4.3898 3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 3.5771 6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 4.4380 7.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 2.1813 7.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 2.5390 6.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.3151 5.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 1.1281 5.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -0.2635 7.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -2.2791 6.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -1.3141 5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -1.2639 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -1.2016 7.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 -0.0544 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 0.5278 7.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -6.9704 -4.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6394 -10.2303 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -10.0877 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -8.6570 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -9.6214 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -7.9378 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -9.6076 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 -8.8155 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1563 -9.5478 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -8.7040 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -7.2290 -4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -6.2142 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 -6.4559 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 0 0 0 0
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31 32 1 0 0 0 0
47 46 1 0 0 0 0
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29 30 2 0 0 0 0
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58155 1 0 0 0 0
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50139 1 0 0 0 0
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55149 1 0 0 0 0
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60158 1 0 0 0 0
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61160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
72172 1 0 0 0 0
72173 1 0 0 0 0
70170 1 1 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
64164 1 0 0 0 0
63163 1 0 0 0 0
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41121 1 0 0 0 0
41122 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033651
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(\[H])=C(\C(\[H])=C(/[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30-,51-40+,52-32+/t48-,49-,55-,56+,57+,60+,65-,66-,67-,68+,69+/m1/s1
> <INCHI_KEY>
QDELACDYEWPQLV-SIGUYODBSA-N
> <FORMULA>
C69H104O6
> <MOLECULAR_WEIGHT>
1029.585
> <EXACT_MASS>
1028.783291069
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
129.46066372878445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E)-4-[(4S,5R,12R)-5-[(2E,4E,6E,8E,10Z,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8R)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <ALOGPS_LOGP>
10.37
> <JCHEM_LOGP>
17.01743834366667
> <ALOGPS_LOGS>
-7.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.4407140297752
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038447238
> <JCHEM_PKA_STRONGEST_BASIC>
-2.737702203477525
> <JCHEM_POLAR_SURFACE_AREA>
83.98
> <JCHEM_REFRACTIVITY>
322.38939999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-6-[(1E,3E)-4-[(4S,5R,12R)-5-[(2E,4E,6E,8E,10Z,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8R)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033651 (pittosporumxanthin A4)
RDKit 3D
179185 0 0 0 0 0 0 0 0999 V2000
-0.7860 -8.7645 -7.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 -7.6131 -6.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -6.5350 -6.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 -5.3246 -6.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -4.4592 -5.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -3.2056 -5.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -2.9351 -4.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -2.3807 -4.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -1.1105 -3.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -0.3107 -3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 0.9362 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 1.8497 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 1.7802 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 3.0942 -1.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9361 4.1123 -2.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 5.3173 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 6.4065 -3.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 6.2072 -4.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 7.6644 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 8.8436 -3.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 7.8237 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 6.7452 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 5.4663 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 4.2745 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 2.9446 -0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7811 1.8170 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 0.7397 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 0.5021 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -0.2729 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 -1.5415 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -2.5721 2.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4079 -2.5558 2.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -3.5800 1.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2372 -3.3844 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -4.9573 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -5.3899 3.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9519 -5.8392 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9298 -4.2765 4.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -2.9929 3.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2306 -3.2172 3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -1.8656 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 6.9519 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 8.4267 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 9.2401 0.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1035 10.7327 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 8.8709 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 8.9559 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 8.4806 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 8.5880 2.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0234 8.1201 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 7.8581 4.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 6.3637 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 5.7526 5.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 4.2219 5.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9168 3.8450 3.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 3.6973 6.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 2.3880 6.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 1.1804 5.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -0.1534 6.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6457 -1.3194 5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -0.2208 6.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 9.0886 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -7.7424 -4.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -8.7273 -4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -8.8784 -2.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2738 -10.2018 -2.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 -9.2446 -2.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0638 -9.5729 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -8.8572 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6113 -8.6560 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4740 -8.1175 1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0349 6.2276 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 5.8357 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 5.9793 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 6.2390 5.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 3.7689 4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 2.7764 3.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9690 4.3898 3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 3.5771 6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 4.4380 7.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 2.1813 7.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 2.5390 6.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.3151 5.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033651 (pittosporumxanthin A4)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.786 -8.765 -7.282 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.385 -7.613 -6.391 0.00 0.00 C+0 HETATM 3 C UNK 0 0.211 -6.535 -6.942 0.00 0.00 C+0 HETATM 4 C UNK 0 0.646 -5.325 -6.275 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.203 -4.459 -5.696 0.00 0.00 C+0 HETATM 6 C UNK 0 0.149 -3.206 -5.025 0.00 0.00 C+0 HETATM 7 C UNK 0 1.617 -2.935 -4.798 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.852 -2.381 -4.650 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.735 -1.111 -3.962 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.788 -0.311 -3.725 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.663 0.936 -2.999 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.627 1.850 -2.759 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.030 1.780 -3.309 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.382 3.094 -1.896 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.936 4.112 -2.802 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.595 5.317 -2.243 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.504 6.407 -3.131 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.800 6.207 -4.598 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.087 7.664 -2.643 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.941 8.844 -3.574 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.849 7.824 -1.264 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.985 6.745 -0.372 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.313 5.466 -0.876 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.393 4.274 0.048 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.395 2.945 -0.715 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.781 1.817 0.226 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.052 0.740 0.584 0.00 0.00 C+0 HETATM 28 C UNK 0 0.377 0.502 0.168 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.688 -0.273 1.421 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.276 -1.542 1.588 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.970 -2.572 2.407 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.408 -2.556 2.509 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.870 -3.580 1.657 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.237 -3.384 0.212 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.146 -4.957 2.206 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.178 -5.390 3.302 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.952 -5.839 2.735 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.930 -4.277 4.317 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.285 -2.993 3.725 0.00 0.00 C+0 HETATM 40 C UNK 0 0.231 -3.217 3.511 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.445 -1.866 4.771 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.745 6.952 1.102 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.775 8.427 1.463 0.00 0.00 C+0 HETATM 44 C UNK 0 0.055 9.240 0.465 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.104 10.733 0.798 0.00 0.00 C+0 HETATM 46 C UNK 0 1.562 8.871 0.403 0.00 0.00 C+0 HETATM 47 C UNK 0 2.312 8.956 1.736 0.00 0.00 C+0 HETATM 48 C UNK 0 3.761 8.481 1.582 0.00 0.00 C+0 HETATM 49 C UNK 0 4.588 8.588 2.878 0.00 0.00 C+0 HETATM 50 C UNK 0 6.023 8.120 2.614 0.00 0.00 C+0 HETATM 51 C UNK 0 3.979 7.858 4.094 0.00 0.00 C+0 HETATM 52 C UNK 0 3.702 6.364 3.888 0.00 0.00 C+0 HETATM 53 C UNK 0 3.056 5.753 5.138 0.00 0.00 C+0 HETATM 54 C UNK 0 2.860 4.222 5.056 0.00 0.00 C+0 HETATM 55 C UNK 0 1.917 3.845 3.907 0.00 0.00 C+0 HETATM 56 C UNK 0 2.316 3.697 6.407 0.00 0.00 C+0 HETATM 57 C UNK 0 2.963 2.388 6.881 0.00 0.00 C+0 HETATM 58 C UNK 0 2.662 1.180 5.991 0.00 0.00 C+0 HETATM 59 C UNK 0 3.135 -0.153 6.601 0.00 0.00 C+0 HETATM 60 C UNK 0 2.646 -1.319 5.740 0.00 0.00 C+0 HETATM 61 C UNK 0 4.656 -0.221 6.745 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.498 9.089 -0.858 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.622 -7.742 -4.956 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.301 -8.727 -4.342 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.495 -8.878 -2.876 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.274 -10.202 -2.311 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.267 -9.245 -2.009 0.00 0.00 C+0 HETATM 68 C UNK 0 1.064 -9.573 -2.623 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.225 -8.857 -0.559 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.611 -8.656 0.047 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.474 -8.117 1.366 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.412 -7.674 -0.800 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.730 -8.187 -2.229 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.915 -9.179 -2.181 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.204 -6.954 -3.035 0.00 0.00 C+0 HETATM 76 H UNK 0 -1.871 -8.913 -7.258 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.508 -8.595 -8.328 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.293 -9.690 -6.965 0.00 0.00 H+0 HETATM 79 H UNK 0 0.425 -6.534 -8.011 0.00 0.00 H+0 HETATM 80 H UNK 0 1.713 -5.129 -6.330 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.268 -4.697 -5.731 0.00 0.00 H+0 HETATM 82 H UNK 0 1.815 -2.024 -4.231 0.00 0.00 H+0 HETATM 83 H UNK 0 2.075 -3.756 -4.236 0.00 0.00 H+0 HETATM 84 H UNK 0 2.139 -2.830 -5.756 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.878 -2.672 -4.879 0.00 0.00 H+0 HETATM 86 H UNK 0 0.247 -0.802 -3.620 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.775 -0.610 -4.063 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.667 1.124 -2.603 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.744 1.617 -2.495 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.285 2.722 -3.808 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.176 0.988 -4.046 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.357 3.408 -1.492 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.463 5.355 -4.776 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.868 6.043 -5.147 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.318 7.076 -5.017 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.269 9.609 -3.174 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.920 9.299 -3.754 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.503 8.538 -4.530 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.309 4.374 0.647 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.540 4.275 0.738 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.388 2.809 -1.123 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.808 1.888 0.591 0.00 0.00 H+0 HETATM 103 H UNK 0 0.435 -0.302 -0.574 0.00 0.00 H+0 HETATM 104 H UNK 0 0.989 0.224 1.034 0.00 0.00 H+0 HETATM 105 H UNK 0 0.852 1.386 -0.264 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.615 0.016 1.917 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.387 -1.894 1.072 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.331 -2.329 -0.063 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.199 -3.860 -0.006 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.478 -3.841 -0.431 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.112 -5.684 1.388 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.170 -4.973 2.601 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.607 -6.252 3.827 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.171 -6.588 2.137 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.893 -4.024 4.782 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.291 -4.661 5.123 0.00 0.00 H+0 HETATM 117 H UNK 0 0.696 -3.671 4.393 0.00 0.00 H+0 HETATM 118 H UNK 0 0.436 -3.857 2.648 0.00 0.00 H+0 HETATM 119 H UNK 0 0.753 -2.271 3.326 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.966 -0.937 4.441 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.501 -1.637 4.952 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.994 -2.149 5.729 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.516 6.442 1.690 0.00 0.00 H+0 HETATM 124 H UNK 0 0.224 6.516 1.371 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.440 8.572 2.495 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.820 8.766 1.422 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.150 11.044 0.697 0.00 0.00 H+0 HETATM 128 H UNK 0 0.467 11.352 0.096 0.00 0.00 H+0 HETATM 129 H UNK 0 0.224 10.966 1.815 0.00 0.00 H+0 HETATM 130 H UNK 0 2.055 9.523 -0.331 0.00 0.00 H+0 HETATM 131 H UNK 0 1.683 7.861 -0.008 0.00 0.00 H+0 HETATM 132 H UNK 0 2.308 9.986 2.108 0.00 0.00 H+0 HETATM 133 H UNK 0 1.803 8.335 2.478 0.00 0.00 H+0 HETATM 134 H UNK 0 4.248 9.084 0.805 0.00 0.00 H+0 HETATM 135 H UNK 0 3.770 7.447 1.215 0.00 0.00 H+0 HETATM 136 H UNK 0 4.645 9.652 3.147 0.00 0.00 H+0 HETATM 137 H UNK 0 6.492 8.737 1.839 0.00 0.00 H+0 HETATM 138 H UNK 0 6.055 7.080 2.274 0.00 0.00 H+0 HETATM 139 H UNK 0 6.635 8.203 3.518 0.00 0.00 H+0 HETATM 140 H UNK 0 4.656 7.979 4.951 0.00 0.00 H+0 HETATM 141 H UNK 0 3.048 8.360 4.383 0.00 0.00 H+0 HETATM 142 H UNK 0 3.035 6.228 3.032 0.00 0.00 H+0 HETATM 143 H UNK 0 4.636 5.836 3.668 0.00 0.00 H+0 HETATM 144 H UNK 0 3.695 5.979 6.001 0.00 0.00 H+0 HETATM 145 H UNK 0 2.090 6.239 5.323 0.00 0.00 H+0 HETATM 146 H UNK 0 3.841 3.769 4.862 0.00 0.00 H+0 HETATM 147 H UNK 0 1.686 2.776 3.906 0.00 0.00 H+0 HETATM 148 H UNK 0 2.365 4.074 2.936 0.00 0.00 H+0 HETATM 149 H UNK 0 0.969 4.390 3.979 0.00 0.00 H+0 HETATM 150 H UNK 0 1.227 3.577 6.364 0.00 0.00 H+0 HETATM 151 H UNK 0 2.505 4.438 7.194 0.00 0.00 H+0 HETATM 152 H UNK 0 2.600 2.181 7.895 0.00 0.00 H+0 HETATM 153 H UNK 0 4.046 2.539 6.960 0.00 0.00 H+0 HETATM 154 H UNK 0 3.134 1.315 5.010 0.00 0.00 H+0 HETATM 155 H UNK 0 1.579 1.128 5.823 0.00 0.00 H+0 HETATM 156 H UNK 0 2.690 -0.264 7.598 0.00 0.00 H+0 HETATM 157 H UNK 0 2.946 -2.279 6.174 0.00 0.00 H+0 HETATM 158 H UNK 0 1.553 -1.314 5.671 0.00 0.00 H+0 HETATM 159 H UNK 0 3.052 -1.264 4.725 0.00 0.00 H+0 HETATM 160 H UNK 0 4.967 -1.202 7.121 0.00 0.00 H+0 HETATM 161 H UNK 0 5.154 -0.054 5.784 0.00 0.00 H+0 HETATM 162 H UNK 0 5.023 0.528 7.454 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.188 -6.970 -4.322 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.753 -9.523 -4.928 0.00 0.00 H+0 HETATM 165 H UNK 0 1.639 -10.230 -1.962 0.00 0.00 H+0 HETATM 166 H UNK 0 0.968 -10.088 -3.584 0.00 0.00 H+0 HETATM 167 H UNK 0 1.643 -8.657 -2.778 0.00 0.00 H+0 HETATM 168 H UNK 0 0.308 -9.621 0.021 0.00 0.00 H+0 HETATM 169 H UNK 0 0.364 -7.938 -0.447 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.146 -9.608 0.138 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.051 -8.816 1.903 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.342 -7.413 -0.277 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.846 -6.732 -0.856 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.697 -10.053 -1.559 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.156 -9.548 -3.184 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.814 -8.704 -1.774 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.547 -7.229 -4.038 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.403 -6.214 -3.143 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.044 -6.456 -2.534 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 63 3 1 CONECT 3 2 4 79 CONECT 4 3 5 80 CONECT 5 4 6 81 CONECT 6 7 5 8 CONECT 7 6 82 83 84 CONECT 8 6 9 85 CONECT 9 8 10 86 CONECT 10 9 11 87 CONECT 11 10 12 88 CONECT 12 11 14 13 CONECT 13 12 89 90 91 CONECT 14 15 25 92 12 CONECT 15 14 16 CONECT 16 15 23 17 CONECT 17 19 16 18 CONECT 18 17 93 94 95 CONECT 19 21 17 20 CONECT 20 19 96 97 98 CONECT 21 19 22 62 CONECT 22 23 21 42 CONECT 23 24 16 22 CONECT 24 23 25 99 100 CONECT 25 24 26 14 101 CONECT 26 25 27 102 CONECT 27 26 29 28 CONECT 28 27 103 104 105 CONECT 29 27 30 106 CONECT 30 31 29 107 CONECT 31 30 39 33 32 CONECT 32 33 31 CONECT 33 31 35 34 32 CONECT 34 33 108 109 110 CONECT 35 36 33 111 112 CONECT 36 38 35 37 113 CONECT 37 36 114 CONECT 38 39 36 115 116 CONECT 39 31 38 40 41 CONECT 40 39 117 118 119 CONECT 41 39 120 121 122 CONECT 42 22 43 123 124 CONECT 43 42 44 125 126 CONECT 44 43 62 46 45 CONECT 45 44 127 128 129 CONECT 46 44 47 130 131 CONECT 47 48 46 132 133 CONECT 48 49 47 134 135 CONECT 49 50 51 48 136 CONECT 50 49 137 138 139 CONECT 51 49 52 140 141 CONECT 52 53 51 142 143 CONECT 53 52 54 144 145 CONECT 54 55 53 56 146 CONECT 55 54 147 148 149 CONECT 56 54 57 150 151 CONECT 57 56 58 152 153 CONECT 58 59 57 154 155 CONECT 59 58 60 61 156 CONECT 60 59 157 158 159 CONECT 61 59 160 161 162 CONECT 62 21 44 CONECT 63 64 2 163 CONECT 64 63 65 164 CONECT 65 67 73 64 66 CONECT 66 67 65 CONECT 67 69 65 66 68 CONECT 68 67 165 166 167 CONECT 69 70 67 168 169 CONECT 70 69 71 72 170 CONECT 71 70 171 CONECT 72 73 70 172 173 CONECT 73 72 65 74 75 CONECT 74 73 174 175 176 CONECT 75 73 177 178 179 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 13 CONECT 90 13 CONECT 91 13 CONECT 92 14 CONECT 93 18 CONECT 94 18 CONECT 95 18 CONECT 96 20 CONECT 97 20 CONECT 98 20 CONECT 99 24 CONECT 100 24 CONECT 101 25 CONECT 102 26 CONECT 103 28 CONECT 104 28 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 38 CONECT 117 40 CONECT 118 40 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 41 CONECT 123 42 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 45 CONECT 128 45 CONECT 129 45 CONECT 130 46 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 61 CONECT 162 61 CONECT 163 63 CONECT 164 64 CONECT 165 68 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 70 CONECT 171 71 CONECT 172 72 CONECT 173 72 CONECT 174 74 CONECT 175 74 CONECT 176 74 CONECT 177 75 CONECT 178 75 CONECT 179 75 MASTER 0 0 0 0 0 0 0 0 179 0 370 0 END SMILES for NP0033651 (pittosporumxanthin A4)[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(\[H])=C(\C(\[H])=C(/[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0033651 (pittosporumxanthin A4)InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30-,51-40+,52-32+/t48-,49-,55-,56+,57+,60+,65-,66-,67-,68+,69+/m1/s1 3D Structure for NP0033651 (pittosporumxanthin A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H104O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1029.5850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1028.78329 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6S)-6-[(1E,3E)-4-[(4S,5R,12R)-5-[(2E,4E,6E,8E,10Z,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8R)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6S)-6-[(1E,3E)-4-[(4S,5R,12R)-5-[(2E,4E,6E,8E,10Z,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-8,9,12-trimethyl-12-[(4R,8R)-4,8,12-trimethyltridecyl]-6,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-4-yl]-3-methylbuta-1,3-dien-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\C([H])=C(/[H])\C(=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@]2([H])OC3=C(C4=C(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])C(=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(\[H])=C(\C(\[H])=C(/[H])[C@@]23O[C@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30-,51-40+,52-32+/t48-,49-,55-,56+,57+,60+,65-,66-,67-,68+,69+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QDELACDYEWPQLV-SIGUYODBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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