Showing NP-Card for amaroxocane B (NP0034202)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:59:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034202 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | amaroxocane B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | amaroxocane B is found in Phorbas amaranthus. It was first documented in 2009 (Morinaka, B. I., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034202 (amaroxocane B)
Mrv1652306202119593D
164169 0 0 0 0 999 V2000
0.3463 -4.9355 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -3.5872 0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5418 -2.6821 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1634 -2.6246 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9894 -1.1532 -0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4217 -1.1820 -2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8723 0.0491 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -2.3296 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -3.2102 -1.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1010 -3.1673 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8786 -1.3936 -2.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7255 7.3878 -4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3008 -9.8450 6.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6619 -1.6000 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.1744 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.6746 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6006 7.4354 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 5.7356 -5.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 6.3749 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 8.4795 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 8 36 -1 46 -1 67 -1 77 -1 79 1 80 1 81 1 82 1
M END
3D MOL for NP0034202 (amaroxocane B)
RDKit 3D
164169 0 0 0 0 0 0 0 0999 V2000
0.3463 -4.9355 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -3.5872 0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5418 -2.6821 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.2183 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -2.6246 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9894 -1.1532 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 -1.1820 -2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.0394 -2.3296 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3298 -2.3961 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4622 8.5861 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 7.4354 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 5.7356 -5.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
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59 54 1 0
71 72 1 0
72 78 1 0
78 53 1 0
54 53 2 0
37 38 1 0
23 22 2 0
28 29 1 1
39 40 1 0
54 55 1 0
53 52 1 0
57 56 1 0
56 55 1 0
57 52 1 0
26 27 1 1
28 30 1 0
18 16 1 0
28 40 1 0
41 42 1 0
52 51 1 0
51 50 1 0
50 49 1 0
49 57 1 0
62 63 1 0
42 43 1 0
68 69 1 0
23 24 1 0
59 60 1 1
43 46 1 6
57 58 1 6
22 21 1 0
49 2 1 0
72 73 1 0
26 25 1 0
73 74 1 0
43 44 2 0
74 77 1 1
25 24 1 0
43 45 2 0
74 75 2 0
26 21 1 0
74 76 2 0
32 33 1 0
31 37 1 0
33 36 1 6
31 30 1 0
37 39 1 0
33 34 2 0
28 23 1 0
10 9 1 0
7 9 1 0
7 13 1 0
13 48 1 0
48 3 1 0
3 4 1 0
4 5 1 0
5 10 1 0
33 35 2 0
10 11 1 1
62 68 1 0
10 12 1 0
40 41 1 0
5 6 1 0
7 6 1 0
21 20 1 0
13 14 1 0
20 19 1 0
14 15 1 0
15 16 1 0
19 18 1 0
16 17 1 0
62 61 1 0
13102 1 6
3 2 1 0
68 70 1 0
3 87 1 1
70 71 1 0
2 1 1 0
59 61 1 0
7 8 1 6
59 71 1 0
63 64 1 0
18 26 1 0
64 65 2 0
41 47 1 0
64 66 2 0
31 32 1 0
64 67 1 6
47 22 1 0
31129 1 6
37130 1 6
39132 1 0
39133 1 0
30127 1 0
30128 1 0
40134 1 6
41135 1 1
47136 1 0
47137 1 0
25119 1 0
25120 1 0
24117 1 0
24118 1 0
21116 1 6
20114 1 0
20115 1 0
19112 1 0
19113 1 0
18111 1 1
38131 1 0
29124 1 0
29125 1 0
29126 1 0
27121 1 0
27122 1 0
27123 1 0
16107 1 1
62156 1 6
68157 1 6
70159 1 0
70160 1 0
61154 1 0
61155 1 0
71161 1 6
72162 1 1
78163 1 0
78164 1 0
56146 1 0
56147 1 0
55144 1 0
55145 1 0
52143 1 1
51141 1 0
51142 1 0
50139 1 0
50140 1 0
49138 1 1
69158 1 0
60151 1 0
60152 1 0
60153 1 0
58148 1 0
58149 1 0
58150 1 0
2 86 1 6
4 88 1 0
4 89 1 0
5 90 1 1
11 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
12101 1 0
6 91 1 0
6 92 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
17108 1 0
17109 1 0
17110 1 0
1 83 1 0
1 84 1 0
1 85 1 0
8 93 1 0
8 94 1 0
8 95 1 0
M CHG 8 36 -1 46 -1 67 -1 77 -1 79 1 80 1 81 1 82 1
M END
3D SDF for NP0034202 (amaroxocane B)
Mrv1652306202119593D
164169 0 0 0 0 999 V2000
0.3463 -4.9355 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -3.5872 0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5418 -2.6821 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.2183 0.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1634 -2.6246 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9894 -1.1532 -0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4217 -1.1820 -2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8723 0.0491 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -2.3296 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -3.2102 -1.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1010 -3.1673 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 -4.6286 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 -1.3936 -2.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0368 -0.1499 -1.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4720 -0.4035 -1.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3676 0.8605 -1.7415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1725 1.5184 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3930 7.5071 -4.5754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5126 6.7987 -5.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 7.3878 -4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 7.0397 -5.5800 S 0 0 1 0 0 6 0 0 0 0 0 0
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4.0676 5.6124 -5.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 7.9071 -6.7574 O 0 5 0 0 0 1 0 0 0 0 0 0
1.2919 6.9558 -6.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4202 -2.5890 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -3.7553 2.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3298 -2.3961 2.7827 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9166 -7.1520 5.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2563 -7.7722 5.4731 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0086 -8.6242 6.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 -9.8450 6.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -11.2382 6.6123 S 0 0 1 0 0 6 0 0 0 0 0 0
4.1488 -11.0685 7.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 -12.2679 6.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 -11.2491 5.2529 O 0 5 0 0 0 1 0 0 0 0 0 0
3.1868 -7.8739 7.8408 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7835 -8.6682 8.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -7.2670 8.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2352 -6.3696 7.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0049 -5.5870 7.7928 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -4.9099 9.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 -4.1719 9.8736 S 0 0 2 0 0 6 0 0 0 0 0 0
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-1.9734 -5.0661 9.7916 O 0 5 0 0 0 1 0 0 0 0 0 0
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-9.8359 9.9974 2.3064 Na 0 3 0 0 0 15 0 0 0 0 0 0
2.2153 -3.0840 -6.6415 Na 0 3 0 0 0 15 0 0 0 0 0 0
-4.1201 0.7452 -6.6985 Na 0 3 0 0 0 15 0 0 0 0 0 0
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1.3965 -1.6889 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -3.0175 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -4.3087 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 -2.7595 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -0.5952 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 -0.6771 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4602 0.0331 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 0.9825 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 -3.4830 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -3.8190 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4906 -2.1507 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -4.9539 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -4.6852 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -5.3450 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 -1.6000 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.1744 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.6746 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6006 7.4354 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 5.7356 -5.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 6.3749 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 8.4795 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 5.3850 -7.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 6.7001 -8.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 8.1850 -6.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 7.0783 -6.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 4.7587 -6.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 4.4147 -7.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -4.2718 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 -1.8620 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9986 -2.8719 4.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2099 -7.7274 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -6.4078 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -6.3983 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -6.4357 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 -2.9574 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3208 -4.3759 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -7.8331 6.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -8.8721 7.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -8.9351 5.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 -6.9596 5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 -8.3978 4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 -8.8377 6.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -7.0479 7.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 -9.5768 8.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 -6.6818 9.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 -8.0522 8.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -5.6115 7.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -6.2896 7.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -3.6488 6.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 -4.2941 6.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 34 2 0 0 0 0
28 23 1 0 0 0 0
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48 3 1 0 0 0 0
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33 35 2 0 0 0 0
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5 6 1 0 0 0 0
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20 19 1 0 0 0 0
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19 18 1 0 0 0 0
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13102 1 6 0 0 0
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64 66 2 0 0 0 0
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47 22 1 0 0 0 0
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37130 1 6 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
40134 1 6 0 0 0
41135 1 1 0 0 0
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47137 1 0 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
24117 1 0 0 0 0
24118 1 0 0 0 0
21116 1 6 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
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38131 1 0 0 0 0
29124 1 0 0 0 0
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27121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
16107 1 1 0 0 0
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68157 1 6 0 0 0
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61155 1 0 0 0 0
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1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
M CHG 8 36 -1 46 -1 67 -1 77 -1 79 1 80 1 81 1 82 1
M END
> <DATABASE_ID>
NP0034202
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]4([H])C([H])([H])[C@]3(OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])C5=C(C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[H])C([H])([H])[C@]3([H])[C@@]([H])(O[S]([O-])(=O)=O)C5([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O20S4.4Na/c1-28(33-11-13-35-31-21-44(70-75(57,58)59)39-23-41(55)46(72-77(63,64)65)26-52(39,7)37(31)16-18-50(33,35)5)10-15-48-54(9)25-30(49(3,4)74-54)20-43(69-48)29(2)34-12-14-36-32-22-45(71-76(60,61)62)40-24-42(56)47(73-78(66,67)68)27-53(40,8)38(32)17-19-51(34,36)6;;;;/h28-30,33-36,39-48,55-56H,10-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/t28-,29+,30-,33-,34-,35-,36-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,50-,51-,52-,53-,54-;;;;/m1..../s1
> <INCHI_KEY>
BLCJDCOFYYXRSQ-HTKHLHNNSA-J
> <FORMULA>
C54H82Na4O20S4
> <MOLECULAR_WEIGHT>
1271.43
> <EXACT_MASS>
1270.38730686
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
121.44286968920204
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetrasodium (2S,4S,5R,7R,8S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,7S,8S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
-0.3516228435256124
> <ALOGPS_LOGS>
-5.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-1.8868481239361605
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3332099718927912
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1856441201300436
> <JCHEM_POLAR_SURFACE_AREA>
324.64
> <JCHEM_REFRACTIVITY>
279.6856000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium (2S,4S,5R,7R,8S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,7S,8S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034202 (amaroxocane B)
RDKit 3D
164169 0 0 0 0 0 0 0 0999 V2000
0.3463 -4.9355 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -3.5872 0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5418 -2.6821 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9202 -3.2183 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -2.6246 -0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9894 -1.1532 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 -1.1820 -2.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8723 0.0491 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -2.3296 -2.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -3.2102 -1.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1010 -3.1673 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 -4.6286 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 -1.3936 -2.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0368 -0.1499 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4720 -0.4035 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 0.8605 -1.7415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1725 1.5184 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 1.8686 -2.9196 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2101 1.1796 -4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 2.3362 -5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 3.2917 -4.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0763 4.7108 -5.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 5.5952 -4.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 5.1916 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 4.3007 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 3.0275 -3.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6529 2.6046 -2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 7.0188 -4.9114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0196 7.9760 -4.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 7.5071 -4.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 6.7987 -5.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 7.3878 -4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 7.0397 -5.5800 S 0 0 1 0 0 6 0 0 0 0 0 0
5.1334 7.4032 -4.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 5.6124 -5.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 7.9071 -6.7574 O 0 0 0 0 0 1 0 0 0 0 0 0
1.2919 6.9558 -6.8581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4575 8.3238 -7.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 6.4757 -7.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 7.1227 -6.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6251 6.5215 -6.8576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8195 6.6480 -8.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 6.9466 -8.8230 S 0 0 2 0 0 6 0 0 0 0 0 0
-4.1614 6.9544 -10.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 8.2440 -8.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1242 5.8332 -8.3186 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.7107 5.0438 -6.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -2.5890 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -3.7553 2.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3298 -2.3961 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 -2.7319 4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 -4.0197 4.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2469 -5.0089 5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -6.1871 4.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -6.6401 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8130 -6.0305 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -4.4925 2.7447 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 -4.0444 2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -7.1520 5.9772 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1489 -8.2557 6.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 -7.7722 5.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -8.6242 6.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 -9.8450 6.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -11.2382 6.6123 S 0 0 1 0 0 6 0 0 0 0 0 0
4.1488 -11.0685 7.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 -12.2679 6.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 -11.2491 5.2529 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1868 -7.8739 7.8408 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7835 -8.6682 8.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -7.2670 8.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -6.3696 7.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0049 -5.5870 7.7928 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -4.9099 9.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 -4.1719 9.8736 S 0 0 2 0 0 6 0 0 0 0 0 0
-1.0071 -2.8912 9.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -4.0629 11.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -5.0661 9.7916 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.4066 -4.5678 6.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8359 9.9974 2.3064 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.2153 -3.0840 -6.6415 Na 0 0 0 0 0 15 0 0 0 0 0 0
-4.1201 0.7452 -6.6985 Na 0 0 0 0 0 15 0 0 0 0 0 0
-5.5687 -6.1356 6.8716 Na 0 0 0 0 0 15 0 0 0 0 0 0
-0.6436 -5.3948 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -4.8269 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -5.6345 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5550 -3.0701 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -1.6889 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -3.0175 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -4.3087 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 -2.7595 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -0.5952 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 -0.6771 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9628 0.0600 -2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 0.0331 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 0.9825 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 -3.4830 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -3.8190 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4906 -2.1507 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -4.9539 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -4.6852 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -5.3450 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 -1.6000 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.1744 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.6746 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 -0.9267 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -1.0971 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 0.4776 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 2.2296 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 2.0522 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 0.7686 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 2.3320 -2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 0.5824 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 0.5288 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 2.8082 -5.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 2.0025 -6.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 2.9858 -4.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 6.0722 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 4.6956 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 4.9063 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 4.0504 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.6686 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 3.3683 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 2.4724 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 8.9869 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0034202 (amaroxocane B)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 0.346 -4.936 -0.225 0.00 0.00 C+0 HETATM 2 C UNK 0 0.365 -3.587 0.514 0.00 0.00 C+0 HETATM 3 C UNK 0 1.542 -2.682 -0.006 0.00 0.00 C+0 HETATM 4 C UNK 0 2.920 -3.218 0.419 0.00 0.00 C+0 HETATM 5 C UNK 0 4.163 -2.625 -0.262 0.00 0.00 C+0 HETATM 6 C UNK 0 3.989 -1.153 -0.587 0.00 0.00 C+0 HETATM 7 C UNK 0 3.422 -1.182 -2.003 0.00 0.00 C+0 HETATM 8 C UNK 0 3.872 0.049 -2.794 0.00 0.00 C+0 HETATM 9 O UNK 0 4.039 -2.330 -2.639 0.00 0.00 O+0 HETATM 10 C UNK 0 4.571 -3.210 -1.633 0.00 0.00 C+0 HETATM 11 C UNK 0 6.101 -3.167 -1.800 0.00 0.00 C+0 HETATM 12 C UNK 0 4.093 -4.629 -1.936 0.00 0.00 C+0 HETATM 13 C UNK 0 1.879 -1.394 -2.081 0.00 0.00 C+0 HETATM 14 C UNK 0 1.037 -0.150 -1.715 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.472 -0.404 -1.842 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.368 0.861 -1.742 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.173 1.518 -0.370 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.182 1.869 -2.920 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.210 1.180 -4.291 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.295 2.336 -5.266 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.314 3.292 -4.634 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.076 4.711 -5.114 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.343 5.595 -4.403 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.838 5.192 -3.037 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.842 4.301 -2.307 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.241 3.027 -3.085 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.653 2.605 -2.615 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.041 7.019 -4.911 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.020 7.976 -4.182 0.00 0.00 C+0 HETATM 30 C UNK 0 0.393 7.507 -4.575 0.00 0.00 C+0 HETATM 31 C UNK 0 1.513 6.799 -5.344 0.00 0.00 C+0 HETATM 32 O UNK 0 2.725 7.388 -4.870 0.00 0.00 O+0 HETATM 33 S UNK 0 4.146 7.040 -5.580 0.00 0.00 S+0 HETATM 34 O UNK 0 5.133 7.403 -4.570 0.00 0.00 O+0 HETATM 35 O UNK 0 4.068 5.612 -5.870 0.00 0.00 O+0 HETATM 36 O UNK 0 4.137 7.907 -6.757 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0.033 -3.809 0.00 0.00 H+0 HETATM 95 H UNK 0 3.575 0.983 -2.307 0.00 0.00 H+0 HETATM 96 H UNK 0 6.392 -3.483 -2.808 0.00 0.00 H+0 HETATM 97 H UNK 0 6.601 -3.819 -1.075 0.00 0.00 H+0 HETATM 98 H UNK 0 6.491 -2.151 -1.678 0.00 0.00 H+0 HETATM 99 H UNK 0 4.446 -4.954 -2.922 0.00 0.00 H+0 HETATM 100 H UNK 0 3.002 -4.685 -1.985 0.00 0.00 H+0 HETATM 101 H UNK 0 4.455 -5.345 -1.192 0.00 0.00 H+0 HETATM 102 H UNK 0 1.662 -1.600 -3.139 0.00 0.00 H+0 HETATM 103 H UNK 0 1.264 0.174 -0.695 0.00 0.00 H+0 HETATM 104 H UNK 0 1.316 0.675 -2.377 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.682 -0.927 -2.782 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.780 -1.097 -1.051 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.395 0.478 -1.775 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.971 2.230 -0.146 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.218 2.052 -0.313 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.188 0.769 0.429 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.192 2.332 -2.812 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.313 0.582 -4.481 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.087 0.529 -4.389 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.309 2.808 -5.368 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.607 2.002 -6.261 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.310 2.986 -4.984 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.687 6.072 -2.404 0.00 0.00 H+0 HETATM 118 H UNK 0 0.134 4.696 -3.135 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.739 4.906 -2.111 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.437 4.050 -1.322 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.970 1.669 -3.087 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.395 3.368 -2.877 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.705 2.472 -1.531 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.969 8.987 -4.602 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.780 8.057 -3.115 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.060 7.640 -4.247 0.00 0.00 H+0 HETATM 127 H UNK 0 0.462 8.586 -4.781 0.00 0.00 H+0 HETATM 128 H UNK 0 0.601 7.435 -3.500 0.00 0.00 H+0 HETATM 129 H UNK 0 1.520 5.736 -5.076 0.00 0.00 H+0 HETATM 130 H UNK 0 2.028 6.375 -7.423 0.00 0.00 H+0 HETATM 131 H UNK 0 2.430 8.479 -7.167 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.123 5.385 -7.169 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.247 6.700 -8.334 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.268 8.185 -6.745 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.412 7.078 -6.336 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.769 4.759 -6.417 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.262 4.415 -7.230 0.00 0.00 H+0 HETATM 138 H UNK 0 1.267 -4.272 2.363 0.00 0.00 H+0 HETATM 139 H UNK 0 1.281 -1.862 2.698 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.451 -1.740 2.380 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.477 -1.907 4.733 0.00 0.00 H+0 HETATM 142 H UNK 0 0.999 -2.872 4.758 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.822 -3.770 4.572 0.00 0.00 H+0 HETATM 144 H UNK 0 0.210 -7.727 3.428 0.00 0.00 H+0 HETATM 145 H UNK 0 1.300 -6.408 3.031 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.759 -6.398 1.657 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.755 -6.436 3.081 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.340 -2.957 2.154 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.057 -4.473 2.692 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.321 -4.376 1.097 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.152 -7.833 6.333 0.00 0.00 H+0 HETATM 152 H UNK 0 0.050 -8.872 7.079 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.205 -8.935 5.341 0.00 0.00 H+0 HETATM 154 H UNK 0 2.922 -6.960 5.151 0.00 0.00 H+0 HETATM 155 H UNK 0 2.072 -8.398 4.591 0.00 0.00 H+0 HETATM 156 H UNK 0 4.007 -8.838 6.104 0.00 0.00 H+0 HETATM 157 H UNK 0 3.887 -7.048 7.662 0.00 0.00 H+0 HETATM 158 H UNK 0 3.938 -9.577 8.513 0.00 0.00 H+0 HETATM 159 H UNK 0 2.116 -6.682 9.265 0.00 0.00 H+0 HETATM 160 H UNK 0 1.200 -8.052 8.710 0.00 0.00 H+0 HETATM 161 H UNK 0 2.001 -5.612 7.059 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.811 -6.290 7.993 0.00 0.00 H+0 HETATM 163 H UNK 0 0.176 -3.649 6.858 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.456 -4.294 6.883 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 49 3 1 86 CONECT 3 48 4 2 87 CONECT 4 3 5 88 89 CONECT 5 4 10 6 90 CONECT 6 5 7 91 92 CONECT 7 9 13 6 8 CONECT 8 7 93 94 95 CONECT 9 10 7 CONECT 10 9 5 11 12 CONECT 11 10 96 97 98 CONECT 12 10 99 100 101 CONECT 13 7 48 14 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 18 15 17 107 CONECT 17 16 108 109 110 CONECT 18 16 19 26 111 CONECT 19 20 18 112 113 CONECT 20 21 19 114 115 CONECT 21 22 26 20 116 CONECT 22 23 21 47 CONECT 23 22 24 28 CONECT 24 23 25 117 118 CONECT 25 26 24 119 120 CONECT 26 27 25 21 18 CONECT 27 26 121 122 123 CONECT 28 29 30 40 23 CONECT 29 28 124 125 126 CONECT 30 28 31 127 128 CONECT 31 37 30 32 129 CONECT 32 33 31 CONECT 33 32 36 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 33 CONECT 37 38 31 39 130 CONECT 38 37 131 CONECT 39 40 37 132 133 CONECT 40 39 28 41 134 CONECT 41 42 40 47 135 CONECT 42 41 43 CONECT 43 42 46 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 43 CONECT 47 41 22 136 137 CONECT 48 13 3 CONECT 49 50 57 2 138 CONECT 50 51 49 139 140 CONECT 51 52 50 141 142 CONECT 52 53 57 51 143 CONECT 53 78 54 52 CONECT 54 59 53 55 CONECT 55 54 56 144 145 CONECT 56 57 55 146 147 CONECT 57 56 52 49 58 CONECT 58 57 148 149 150 CONECT 59 54 60 61 71 CONECT 60 59 151 152 153 CONECT 61 62 59 154 155 CONECT 62 63 68 61 156 CONECT 63 62 64 CONECT 64 63 65 66 67 CONECT 65 64 CONECT 66 64 CONECT 67 64 CONECT 68 69 62 70 157 CONECT 69 68 158 CONECT 70 68 71 159 160 CONECT 71 72 70 59 161 CONECT 72 71 78 73 162 CONECT 73 72 74 CONECT 74 73 77 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 74 CONECT 78 72 53 163 164 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 8 CONECT 94 8 CONECT 95 8 CONECT 96 11 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 17 CONECT 110 17 CONECT 111 18 CONECT 112 19 CONECT 113 19 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 24 CONECT 118 24 CONECT 119 25 CONECT 120 25 CONECT 121 27 CONECT 122 27 CONECT 123 27 CONECT 124 29 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 40 CONECT 135 41 CONECT 136 47 CONECT 137 47 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 58 CONECT 149 58 CONECT 150 58 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 68 CONECT 158 69 CONECT 159 70 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 78 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 338 0 END SMILES for NP0034202 (amaroxocane B)[Na+].[Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]4([H])C([H])([H])[C@]3(OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])C5=C(C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[H])C([H])([H])[C@]3([H])[C@@]([H])(O[S]([O-])(=O)=O)C5([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O INCHI for NP0034202 (amaroxocane B)InChI=1S/C54H86O20S4.4Na/c1-28(33-11-13-35-31-21-44(70-75(57,58)59)39-23-41(55)46(72-77(63,64)65)26-52(39,7)37(31)16-18-50(33,35)5)10-15-48-54(9)25-30(49(3,4)74-54)20-43(69-48)29(2)34-12-14-36-32-22-45(71-76(60,61)62)40-24-42(56)47(73-78(66,67)68)27-53(40,8)38(32)17-19-51(34,36)6;;;;/h28-30,33-36,39-48,55-56H,10-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/t28-,29+,30-,33-,34-,35-,36-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,50-,51-,52-,53-,54-;;;;/m1..../s1 3D Structure for NP0034202 (amaroxocane B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H82Na4O20S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1271.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1270.38731 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | tetrasodium (2S,4S,5R,7R,8S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,7S,8S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | tetrasodium (2S,4S,5R,7R,8S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(2S,4S,5R,7S,8S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,15-dimethyl-4-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[Na+].[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])C3=C(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]4([H])C([H])([H])[C@]3(OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])C5=C(C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]([H])(O[H])C([H])([H])[C@]3([H])[C@@]([H])(O[S]([O-])(=O)=O)C5([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S]([O-])(=O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O20S4.4Na/c1-28(33-11-13-35-31-21-44(70-75(57,58)59)39-23-41(55)46(72-77(63,64)65)26-52(39,7)37(31)16-18-50(33,35)5)10-15-48-54(9)25-30(49(3,4)74-54)20-43(69-48)29(2)34-12-14-36-32-22-45(71-76(60,61)62)40-24-42(56)47(73-78(66,67)68)27-53(40,8)38(32)17-19-51(34,36)6;;;;/h28-30,33-36,39-48,55-56H,10-27H2,1-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/t28-,29+,30-,33-,34-,35-,36-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,50-,51-,52-,53-,54-;;;;/m1..../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BLCJDCOFYYXRSQ-HTKHLHNNSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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