Showing NP-Card for Samholide B (NP0017657)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:20:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017657 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Samholide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Samholide B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Samholide B is found in Phormidium sp. Based on a literature review very few articles have been published on Samholide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017657 (Samholide B)
NP0017657
Mrv2104 05272322523D
290296 0 0 0 0 999 V2000
-0.4424 4.4869 2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
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128290 1 0 0 0 0
M END
3D SDF for NP0017657 (Samholide B)
NP0017657
Mrv2104 05272322523D
290296 0 0 0 0 999 V2000
-0.4424 4.4869 2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 5.5209 1.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 5.0225 0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4179 5.5557 -0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7720 4.7228 -0.9591 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2021 5.0738 -2.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2132 6.1766 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 6.5839 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 5.9995 0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8096 5.6790 0.9188 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1017 6.5104 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7792 7.8998 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 8.7660 1.5036 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8538 9.3322 2.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 9.9833 2.1150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7807 10.6551 0.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8835 11.7780 0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2364 11.0966 0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.6204 13.1007 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1968 9.8935 0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4329 10.4176 1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5526 9.6786 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6495 -9.9637 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0515 -8.8120 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 -11.0901 1.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5075 -3.3096 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 -2.8220 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1620 -2.3472 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -1.0166 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0036 -0.0693 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 -0.2920 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7455 1.1301 1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 2.2390 0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8331 2.9149 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6470 3.7768 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4831 3.6830 0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.8425 4.3640 0.6513 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.6084 2.6290 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.5230 2.0562 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 1.6426 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -2.3519 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 -3.2217 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8102 -1.6079 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7562 -0.3080 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1240 -1.6555 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1319 -0.9934 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3767 -2.0518 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5322 -2.7760 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1447 -5.1421 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6813 -4.8744 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7275 -4.4453 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8941 -3.3903 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8621 -2.0227 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 -3.7900 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5179 -4.9997 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4325 -3.9948 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8809 -5.5678 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7120 -4.5171 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5420 -4.0645 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6318 -6.5934 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2650 -6.2905 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8677 -5.7981 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8973 -2.0560 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8801 -2.3749 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4021 -1.7902 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7860 0.2282 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6985 -0.1589 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2306 0.2523 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -1.3840 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -1.4871 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4086 -3.9529 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -4.3753 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 -4.2861 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -5.2375 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -3.4808 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -1.9094 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -3.8848 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -5.1470 -4.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -3.8248 -3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -5.4709 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 -6.4690 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 -8.2487 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 -8.2759 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -8.2885 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 -5.5502 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -6.7159 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -3.6931 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 -4.6781 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -3.5470 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -5.6925 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -6.8506 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 -6.8153 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -4.6020 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -5.8887 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 -6.5956 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 -8.5251 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 -11.2445 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -9.7435 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -11.5006 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -14.1701 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -13.5499 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6197 -12.8689 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 -10.7297 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -8.9190 -3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 -10.6060 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 -9.8859 -3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0316 -8.6189 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3661 -11.1682 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0184 -9.8282 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2102 -12.7318 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8691 -13.2186 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5790 -12.1825 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 -6.5070 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -5.5610 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3187 -4.9079 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 -3.5734 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -1.9603 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 -2.5627 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5678 -2.8010 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8382 -0.5436 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9854 1.8712 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5296 2.1058 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6097 4.1041 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 3.2042 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0383 4.6618 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7916 4.4629 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9947 2.0819 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2534 3.9014 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5362 6.3036 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2877 6.4106 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8502 5.9749 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4374 4.5790 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6679 5.0757 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2489 3.0686 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9546 2.1476 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1530 3.5382 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3588 1.9669 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0885 0.7662 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7408 -0.1151 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3205 0.0146 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6967 -1.2982 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2562 -0.5243 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6749 2.6331 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5374 1.2256 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1793 1.1672 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3786 3.4434 -2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8240 4.1509 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9565 3.1637 -3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4898 4.1617 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 3.3241 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 1.5362 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7658 3.5745 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 2.7785 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 2.8088 3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 5.1245 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 4.6260 4.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 5.3043 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9757 7.2920 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0820 7.5678 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 7.3193 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
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54 55 1 0 0 0 0
54 56 1 0 0 0 0
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68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
83 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
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90 92 1 0 0 0 0
92 93 1 0 0 0 0
75 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
114117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
103121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
122124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
73129 1 0 0 0 0
9130 1 0 0 0 0
127 3 1 0 0 0 0
130 5 1 0 0 0 0
22 13 1 0 0 0 0
56 48 1 0 0 0 0
129 69 1 0 0 0 0
86 77 1 0 0 0 0
120112 1 0 0 0 0
1131 1 0 0 0 0
1132 1 0 0 0 0
1133 1 0 0 0 0
3134 1 6 0 0 0
4135 1 0 0 0 0
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5137 1 6 0 0 0
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7140 1 0 0 0 0
8141 1 0 0 0 0
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10143 1 0 0 0 0
10144 1 0 0 0 0
11145 1 1 0 0 0
13146 1 1 0 0 0
15147 1 0 0 0 0
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21154 1 0 0 0 0
21155 1 0 0 0 0
21156 1 0 0 0 0
22157 1 6 0 0 0
26158 1 1 0 0 0
27159 1 0 0 0 0
28160 1 0 0 0 0
28161 1 0 0 0 0
29162 1 0 0 0 0
30163 1 0 0 0 0
30164 1 0 0 0 0
31165 1 0 0 0 0
33166 1 0 0 0 0
33167 1 0 0 0 0
33168 1 0 0 0 0
34169 1 0 0 0 0
35170 1 0 0 0 0
39171 1 6 0 0 0
40172 1 1 0 0 0
41173 1 0 0 0 0
41174 1 0 0 0 0
41175 1 0 0 0 0
42176 1 1 0 0 0
43177 1 0 0 0 0
44178 1 6 0 0 0
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46182 1 0 0 0 0
46183 1 0 0 0 0
47184 1 0 0 0 0
47185 1 0 0 0 0
48186 1 6 0 0 0
49187 1 0 0 0 0
49188 1 0 0 0 0
50189 1 1 0 0 0
52190 1 0 0 0 0
52191 1 0 0 0 0
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53193 1 0 0 0 0
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55197 1 0 0 0 0
55198 1 0 0 0 0
57199 1 0 0 0 0
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60203 1 0 0 0 0
60204 1 0 0 0 0
61205 1 1 0 0 0
62206 1 0 0 0 0
63207 1 6 0 0 0
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64209 1 0 0 0 0
64210 1 0 0 0 0
65211 1 1 0 0 0
67212 1 0 0 0 0
67213 1 0 0 0 0
67214 1 0 0 0 0
68215 1 0 0 0 0
68216 1 0 0 0 0
69217 1 1 0 0 0
70218 1 0 0 0 0
70219 1 0 0 0 0
71220 1 0 0 0 0
72221 1 0 0 0 0
73222 1 1 0 0 0
74223 1 0 0 0 0
74224 1 0 0 0 0
75225 1 1 0 0 0
77226 1 1 0 0 0
79227 1 0 0 0 0
79228 1 0 0 0 0
80229 1 6 0 0 0
82230 1 0 0 0 0
82231 1 0 0 0 0
82232 1 0 0 0 0
83233 1 6 0 0 0
85234 1 0 0 0 0
85235 1 0 0 0 0
85236 1 0 0 0 0
86237 1 6 0 0 0
90238 1 1 0 0 0
91239 1 0 0 0 0
92240 1 0 0 0 0
92241 1 0 0 0 0
93242 1 0 0 0 0
94243 1 0 0 0 0
94244 1 0 0 0 0
95245 1 0 0 0 0
97246 1 0 0 0 0
97247 1 0 0 0 0
97248 1 0 0 0 0
98249 1 0 0 0 0
99250 1 0 0 0 0
103251 1 6 0 0 0
104252 1 6 0 0 0
105253 1 0 0 0 0
105254 1 0 0 0 0
105255 1 0 0 0 0
106256 1 1 0 0 0
107257 1 0 0 0 0
108258 1 6 0 0 0
109259 1 0 0 0 0
109260 1 0 0 0 0
109261 1 0 0 0 0
110262 1 0 0 0 0
110263 1 0 0 0 0
111264 1 0 0 0 0
111265 1 0 0 0 0
112266 1 6 0 0 0
113267 1 0 0 0 0
113268 1 0 0 0 0
114269 1 6 0 0 0
116270 1 0 0 0 0
116271 1 0 0 0 0
116272 1 0 0 0 0
117273 1 0 0 0 0
117274 1 0 0 0 0
118275 1 6 0 0 0
119276 1 0 0 0 0
119277 1 0 0 0 0
119278 1 0 0 0 0
121279 1 0 0 0 0
121280 1 0 0 0 0
122281 1 1 0 0 0
123282 1 0 0 0 0
124283 1 0 0 0 0
124284 1 0 0 0 0
125285 1 1 0 0 0
126286 1 0 0 0 0
127287 1 6 0 0 0
128288 1 0 0 0 0
128289 1 0 0 0 0
128290 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017657
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3/b35-27-,36-28+,53-25+,54-26+/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91-,92-,95+,96+/s2
> <INCHI_KEY>
WLZDJBOPVJQGLD-BNUHGQRINA-N
> <FORMULA>
C96H160O34
> <MOLECULAR_WEIGHT>
1858.302
> <EXACT_MASS>
1857.079102232
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
290
> <JCHEM_AVERAGE_POLARIZABILITY>
206.5047375783575
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2-{[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-25-{[(2R,3S,4R,5S)-3-{[(2R)-2,3-dihydroxypropanoyl]oxy}-4,5-dimethoxyoxan-2-yl]oxy}-13,15,35,37-tetrahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}-4,5-dimethoxyoxan-3-yl (2R)-2,3-dihydroxypropanoate
> <JCHEM_LOGP>
4.502578498666663
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.237615341136872
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638860292174863
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8888788397670186
> <JCHEM_POLAR_SURFACE_AREA>
455.1800000000001
> <JCHEM_REFRACTIVITY>
482.77139999999974
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-2-{[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-25-{[(2R,3S,4R,5S)-3-{[(2R)-2,3-dihydroxypropanoyl]oxy}-4,5-dimethoxyoxan-2-yl]oxy}-13,15,35,37-tetrahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}-4,5-dimethoxyoxan-3-yl (2R)-2,3-dihydroxypropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0017657 (Samholide B)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0017657 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -0.442 4.487 2.757 0.00 0.00 C+0 HETATM 2 O UNK 0 0.109 5.521 1.949 0.00 0.00 O+0 HETATM 3 C UNK 0 0.960 5.022 0.909 0.00 0.00 C+0 HETATM 4 C UNK 0 0.418 5.556 -0.444 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.772 4.723 -0.959 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.202 5.074 -2.393 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.213 6.177 -2.448 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.854 6.584 -1.345 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.603 6.000 0.020 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.810 5.679 0.919 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.102 6.510 0.848 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.779 7.900 0.736 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.619 8.766 1.504 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.854 9.332 2.571 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.661 9.983 2.115 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.781 10.655 0.735 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.884 11.778 0.706 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.179 11.875 -0.528 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.236 11.097 0.532 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.413 11.695 -0.772 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.620 13.101 -0.702 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.197 9.893 0.618 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.433 10.418 1.184 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.553 9.679 0.965 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.559 8.590 0.399 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.789 10.344 1.575 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.982 9.605 1.290 0.00 0.00 O+0 HETATM 28 C UNK 0 -9.961 11.773 1.050 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.794 12.526 1.941 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.057 6.114 -0.303 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.294 4.632 -0.391 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.997 3.804 -1.416 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.470 4.269 -2.750 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.149 2.364 -1.210 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.836 1.412 -2.102 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.946 -0.040 -1.862 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.895 -0.846 -2.776 0.00 0.00 O+0 HETATM 38 O UNK 0 -6.099 -0.335 -0.547 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.085 -1.742 -0.208 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.491 -2.161 0.322 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.815 -1.391 1.621 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.680 -1.978 -0.693 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.332 -1.959 -2.079 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.816 -3.049 -0.602 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.309 -4.454 -0.963 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.568 -3.050 0.739 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.818 -3.944 0.809 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.868 -3.685 -0.286 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.137 -4.520 -0.093 0.00 0.00 C+0 HETATM 50 C UNK 0 -15.028 -3.961 1.016 0.00 0.00 C+0 HETATM 51 O UNK 0 -16.295 -4.623 1.051 0.00 0.00 O+0 HETATM 52 C UNK 0 -16.248 -5.894 1.689 0.00 0.00 C+0 HETATM 53 C UNK 0 -15.288 -2.479 0.757 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.965 -1.734 0.625 0.00 0.00 C+0 HETATM 55 C UNK 0 -14.191 -0.267 0.291 0.00 0.00 C+0 HETATM 56 O UNK 0 -13.178 -2.296 -0.426 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.926 -1.959 0.790 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.536 -3.426 1.030 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.535 -3.451 2.050 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.028 -4.217 -0.196 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.763 -3.643 -0.865 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.083 -2.362 -1.415 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.195 -4.495 -2.026 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.261 -4.747 -3.111 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.542 -5.834 -1.604 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.053 -6.476 -2.795 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.089 -7.897 -2.732 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.393 -5.734 -0.585 0.00 0.00 C+0 HETATM 69 C UNK 0 0.696 -4.665 -0.811 0.00 0.00 C+0 HETATM 70 C UNK 0 1.357 -4.557 -2.196 0.00 0.00 C+0 HETATM 71 C UNK 0 2.490 -5.509 -2.379 0.00 0.00 C+0 HETATM 72 C UNK 0 3.041 -6.127 -1.325 0.00 0.00 C+0 HETATM 73 C UNK 0 2.593 -5.919 0.097 0.00 0.00 C+0 HETATM 74 C UNK 0 3.696 -5.672 1.145 0.00 0.00 C+0 HETATM 75 C UNK 0 4.991 -6.504 1.092 0.00 0.00 C+0 HETATM 76 O UNK 0 4.703 -7.804 0.577 0.00 0.00 O+0 HETATM 77 C UNK 0 5.529 -8.861 1.063 0.00 0.00 C+0 HETATM 78 O UNK 0 4.686 -9.893 1.590 0.00 0.00 O+0 HETATM 79 C UNK 0 3.869 -10.495 0.578 0.00 0.00 C+0 HETATM 80 C UNK 0 4.691 -11.174 -0.530 0.00 0.00 C+0 HETATM 81 O UNK 0 5.314 -12.342 0.036 0.00 0.00 O+0 HETATM 82 C UNK 0 5.771 -13.272 -0.937 0.00 0.00 C+0 HETATM 83 C UNK 0 5.721 -10.187 -1.119 0.00 0.00 C+0 HETATM 84 O UNK 0 5.080 -9.232 -1.983 0.00 0.00 O+0 HETATM 85 C UNK 0 4.939 -9.698 -3.319 0.00 0.00 C+0 HETATM 86 C UNK 0 6.478 -9.435 -0.010 0.00 0.00 C+0 HETATM 87 O UNK 0 7.384 -10.378 0.616 0.00 0.00 O+0 HETATM 88 C UNK 0 8.649 -9.964 0.845 0.00 0.00 C+0 HETATM 89 O UNK 0 9.052 -8.812 0.693 0.00 0.00 O+0 HETATM 90 C UNK 0 9.541 -11.090 1.375 0.00 0.00 C+0 HETATM 91 O UNK 0 10.927 -10.784 1.180 0.00 0.00 O+0 HETATM 92 C UNK 0 9.259 -12.434 0.704 0.00 0.00 C+0 HETATM 93 O UNK 0 9.624 -12.387 -0.679 0.00 0.00 O+0 HETATM 94 C UNK 0 6.098 -5.810 0.269 0.00 0.00 C+0 HETATM 95 C UNK 0 6.678 -4.621 0.992 0.00 0.00 C+0 HETATM 96 C UNK 0 6.508 -3.310 0.719 0.00 0.00 C+0 HETATM 97 C UNK 0 5.612 -2.822 -0.393 0.00 0.00 C+0 HETATM 98 C UNK 0 7.162 -2.347 1.604 0.00 0.00 C+0 HETATM 99 C UNK 0 7.344 -1.017 1.540 0.00 0.00 C+0 HETATM 100 C UNK 0 7.004 -0.069 0.460 0.00 0.00 C+0 HETATM 101 O UNK 0 7.004 -0.292 -0.736 0.00 0.00 O+0 HETATM 102 O UNK 0 6.745 1.130 1.056 0.00 0.00 O+0 HETATM 103 C UNK 0 6.478 2.239 0.162 0.00 0.00 C+0 HETATM 104 C UNK 0 7.833 2.915 -0.206 0.00 0.00 C+0 HETATM 105 C UNK 0 7.647 3.777 -1.458 0.00 0.00 C+0 HETATM 106 C UNK 0 8.483 3.683 0.994 0.00 0.00 C+0 HETATM 107 O UNK 0 8.642 2.805 2.115 0.00 0.00 O+0 HETATM 108 C UNK 0 9.842 4.364 0.651 0.00 0.00 C+0 HETATM 109 C UNK 0 9.611 5.846 0.302 0.00 0.00 C+0 HETATM 110 C UNK 0 10.909 4.304 1.771 0.00 0.00 C+0 HETATM 111 C UNK 0 11.658 2.972 1.959 0.00 0.00 C+0 HETATM 112 C UNK 0 12.608 2.629 0.803 0.00 0.00 C+0 HETATM 113 C UNK 0 13.604 1.541 1.217 0.00 0.00 C+0 HETATM 114 C UNK 0 14.246 0.848 0.005 0.00 0.00 C+0 HETATM 115 O UNK 0 15.622 0.613 0.323 0.00 0.00 O+0 HETATM 116 C UNK 0 16.243 -0.350 -0.517 0.00 0.00 C+0 HETATM 117 C UNK 0 14.099 1.709 -1.248 0.00 0.00 C+0 HETATM 118 C UNK 0 12.621 2.013 -1.511 0.00 0.00 C+0 HETATM 119 C UNK 0 12.442 3.261 -2.366 0.00 0.00 C+0 HETATM 120 O UNK 0 11.855 2.149 -0.309 0.00 0.00 O+0 HETATM 121 C UNK 0 5.510 3.184 0.901 0.00 0.00 C+0 HETATM 122 C UNK 0 4.083 2.620 0.971 0.00 0.00 C+0 HETATM 123 O UNK 0 3.392 2.813 -0.262 0.00 0.00 O+0 HETATM 124 C UNK 0 3.265 3.198 2.137 0.00 0.00 C+0 HETATM 125 C UNK 0 3.187 4.731 2.264 0.00 0.00 C+0 HETATM 126 O UNK 0 2.626 5.044 3.541 0.00 0.00 O+0 HETATM 127 C UNK 0 2.430 5.488 1.139 0.00 0.00 C+0 HETATM 128 C UNK 0 2.507 7.002 1.396 0.00 0.00 C+0 HETATM 129 O UNK 0 1.704 -4.778 0.214 0.00 0.00 O+0 HETATM 130 O UNK 0 -1.901 4.740 -0.085 0.00 0.00 O+0 HETATM 131 H UNK 0 0.345 3.931 3.271 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.089 4.949 3.509 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.046 3.798 2.158 0.00 0.00 H+0 HETATM 134 H UNK 0 0.932 3.929 0.866 0.00 0.00 H+0 HETATM 135 H UNK 0 1.214 5.504 -1.198 0.00 0.00 H+0 HETATM 136 H UNK 0 0.124 6.605 -0.339 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.434 3.678 -0.986 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.329 5.334 -3.002 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.661 4.192 -2.856 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.422 6.635 -3.411 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.540 7.425 -1.422 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.970 6.713 0.565 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.432 5.788 1.947 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.049 4.610 0.859 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.625 6.319 1.795 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.440 8.215 1.972 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.845 9.249 2.101 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.387 10.721 2.880 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.500 9.938 -0.049 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.529 11.005 -0.660 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.555 12.770 -0.495 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.869 11.958 -1.373 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.496 11.837 1.303 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.566 13.315 -0.195 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.795 13.595 -0.183 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.676 13.490 -1.722 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.405 9.515 -0.393 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.669 10.347 2.663 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.879 8.732 1.710 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.008 12.303 0.973 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.443 11.774 0.066 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.825 13.437 1.607 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.693 6.545 -1.240 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.024 6.604 -0.140 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.693 4.205 0.530 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.098 3.889 -3.563 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.459 5.354 -2.869 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.445 3.916 -2.902 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.523 2.056 -0.232 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.474 1.643 -3.095 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.854 -2.352 -1.086 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.427 -3.222 0.582 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.810 -1.608 2.005 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.756 -0.308 1.470 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.124 -1.656 2.425 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.132 -0.993 -0.511 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.377 -2.052 -2.242 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.532 -2.776 -1.389 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.145 -5.142 -1.122 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.681 -4.874 -0.174 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.727 -4.445 -1.890 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.894 -3.390 1.534 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.862 -2.023 0.984 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.260 -3.790 1.800 0.00 0.00 H+0 HETATM 185 H UNK 0 -11.518 -5.000 0.778 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.432 -3.995 -1.243 0.00 0.00 H+0 HETATM 187 H UNK 0 -13.881 -5.568 0.096 0.00 0.00 H+0 HETATM 188 H UNK 0 -14.712 -4.517 -1.028 0.00 0.00 H+0 HETATM 189 H UNK 0 -14.542 -4.064 1.994 0.00 0.00 H+0 HETATM 190 H UNK 0 -15.632 -6.593 1.119 0.00 0.00 H+0 HETATM 191 H UNK 0 -17.265 -6.290 1.733 0.00 0.00 H+0 HETATM 192 H UNK 0 -15.868 -5.798 2.710 0.00 0.00 H+0 HETATM 193 H UNK 0 -15.897 -2.056 1.564 0.00 0.00 H+0 HETATM 194 H UNK 0 -15.880 -2.375 -0.163 0.00 0.00 H+0 HETATM 195 H UNK 0 -13.402 -1.790 1.565 0.00 0.00 H+0 HETATM 196 H UNK 0 -14.786 0.228 1.063 0.00 0.00 H+0 HETATM 197 H UNK 0 -14.698 -0.159 -0.674 0.00 0.00 H+0 HETATM 198 H UNK 0 -13.231 0.252 0.201 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.049 -1.384 0.473 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.154 -1.487 1.752 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.409 -3.953 1.438 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.449 -4.375 2.351 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.844 -4.286 -0.924 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.804 -5.237 0.138 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.997 -3.481 -0.101 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.247 -1.909 -1.618 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.434 -3.885 -2.531 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.805 -5.147 -4.024 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.780 -3.825 -3.391 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.010 -5.471 -2.772 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.325 -6.469 -1.167 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.115 -8.249 -2.587 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.446 -8.276 -1.933 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.720 -8.289 -3.684 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.823 -5.550 0.410 0.00 0.00 H+0 HETATM 216 H UNK 0 0.082 -6.716 -0.498 0.00 0.00 H+0 HETATM 217 H UNK 0 0.221 -3.693 -0.628 0.00 0.00 H+0 HETATM 218 H UNK 0 0.634 -4.678 -3.005 0.00 0.00 H+0 HETATM 219 H UNK 0 1.776 -3.547 -2.307 0.00 0.00 H+0 HETATM 220 H UNK 0 2.860 -5.692 -3.383 0.00 0.00 H+0 HETATM 221 H UNK 0 3.829 -6.851 -1.511 0.00 0.00 H+0 HETATM 222 H UNK 0 2.042 -6.815 0.409 0.00 0.00 H+0 HETATM 223 H UNK 0 3.921 -4.602 1.212 0.00 0.00 H+0 HETATM 224 H UNK 0 3.223 -5.889 2.115 0.00 0.00 H+0 HETATM 225 H UNK 0 5.335 -6.596 2.132 0.00 0.00 H+0 HETATM 226 H UNK 0 6.132 -8.525 1.912 0.00 0.00 H+0 HETATM 227 H UNK 0 3.253 -11.245 1.087 0.00 0.00 H+0 HETATM 228 H UNK 0 3.188 -9.743 0.158 0.00 0.00 H+0 HETATM 229 H UNK 0 3.980 -11.501 -1.299 0.00 0.00 H+0 HETATM 230 H UNK 0 6.109 -14.170 -0.413 0.00 0.00 H+0 HETATM 231 H UNK 0 4.964 -13.550 -1.621 0.00 0.00 H+0 HETATM 232 H UNK 0 6.620 -12.869 -1.495 0.00 0.00 H+0 HETATM 233 H UNK 0 6.474 -10.730 -1.700 0.00 0.00 H+0 HETATM 234 H UNK 0 4.438 -8.919 -3.899 0.00 0.00 H+0 HETATM 235 H UNK 0 4.331 -10.606 -3.355 0.00 0.00 H+0 HETATM 236 H UNK 0 5.921 -9.886 -3.761 0.00 0.00 H+0 HETATM 237 H UNK 0 7.032 -8.619 -0.487 0.00 0.00 H+0 HETATM 238 H UNK 0 9.366 -11.168 2.454 0.00 0.00 H+0 HETATM 239 H UNK 0 11.018 -9.828 1.384 0.00 0.00 H+0 HETATM 240 H UNK 0 8.210 -12.732 0.776 0.00 0.00 H+0 HETATM 241 H UNK 0 9.869 -13.219 1.163 0.00 0.00 H+0 HETATM 242 H UNK 0 10.579 -12.182 -0.684 0.00 0.00 H+0 HETATM 243 H UNK 0 6.925 -6.507 0.107 0.00 0.00 H+0 HETATM 244 H UNK 0 5.750 -5.561 -0.737 0.00 0.00 H+0 HETATM 245 H UNK 0 7.319 -4.908 1.827 0.00 0.00 H+0 HETATM 246 H UNK 0 4.883 -3.573 -0.703 0.00 0.00 H+0 HETATM 247 H UNK 0 5.018 -1.960 -0.073 0.00 0.00 H+0 HETATM 248 H UNK 0 6.202 -2.563 -1.275 0.00 0.00 H+0 HETATM 249 H UNK 0 7.568 -2.801 2.514 0.00 0.00 H+0 HETATM 250 H UNK 0 7.838 -0.544 2.384 0.00 0.00 H+0 HETATM 251 H UNK 0 5.985 1.871 -0.749 0.00 0.00 H+0 HETATM 252 H UNK 0 8.530 2.106 -0.470 0.00 0.00 H+0 HETATM 253 H UNK 0 8.610 4.104 -1.868 0.00 0.00 H+0 HETATM 254 H UNK 0 7.155 3.204 -2.253 0.00 0.00 H+0 HETATM 255 H UNK 0 7.038 4.662 -1.258 0.00 0.00 H+0 HETATM 256 H UNK 0 7.792 4.463 1.334 0.00 0.00 H+0 HETATM 257 H UNK 0 7.995 2.082 2.040 0.00 0.00 H+0 HETATM 258 H UNK 0 10.253 3.901 -0.249 0.00 0.00 H+0 HETATM 259 H UNK 0 10.536 6.304 -0.067 0.00 0.00 H+0 HETATM 260 H UNK 0 9.288 6.411 1.183 0.00 0.00 H+0 HETATM 261 H UNK 0 8.850 5.975 -0.469 0.00 0.00 H+0 HETATM 262 H UNK 0 10.437 4.579 2.724 0.00 0.00 H+0 HETATM 263 H UNK 0 11.668 5.076 1.584 0.00 0.00 H+0 HETATM 264 H UNK 0 12.249 3.069 2.880 0.00 0.00 H+0 HETATM 265 H UNK 0 10.955 2.148 2.112 0.00 0.00 H+0 HETATM 266 H UNK 0 13.153 3.538 0.515 0.00 0.00 H+0 HETATM 267 H UNK 0 14.359 1.967 1.889 0.00 0.00 H+0 HETATM 268 H UNK 0 13.088 0.766 1.802 0.00 0.00 H+0 HETATM 269 H UNK 0 13.741 -0.115 -0.147 0.00 0.00 H+0 HETATM 270 H UNK 0 16.320 0.015 -1.545 0.00 0.00 H+0 HETATM 271 H UNK 0 15.697 -1.298 -0.490 0.00 0.00 H+0 HETATM 272 H UNK 0 17.256 -0.524 -0.143 0.00 0.00 H+0 HETATM 273 H UNK 0 14.675 2.633 -1.113 0.00 0.00 H+0 HETATM 274 H UNK 0 14.537 1.226 -2.127 0.00 0.00 H+0 HETATM 275 H UNK 0 12.179 1.167 -2.050 0.00 0.00 H+0 HETATM 276 H UNK 0 11.379 3.443 -2.556 0.00 0.00 H+0 HETATM 277 H UNK 0 12.824 4.151 -1.853 0.00 0.00 H+0 HETATM 278 H UNK 0 12.957 3.164 -3.325 0.00 0.00 H+0 HETATM 279 H UNK 0 5.490 4.162 0.407 0.00 0.00 H+0 HETATM 280 H UNK 0 5.873 3.324 1.929 0.00 0.00 H+0 HETATM 281 H UNK 0 4.127 1.536 1.120 0.00 0.00 H+0 HETATM 282 H UNK 0 3.766 3.575 -0.734 0.00 0.00 H+0 HETATM 283 H UNK 0 2.252 2.779 2.113 0.00 0.00 H+0 HETATM 284 H UNK 0 3.703 2.809 3.067 0.00 0.00 H+0 HETATM 285 H UNK 0 4.211 5.125 2.293 0.00 0.00 H+0 HETATM 286 H UNK 0 3.173 4.626 4.225 0.00 0.00 H+0 HETATM 287 H UNK 0 2.983 5.304 0.212 0.00 0.00 H+0 HETATM 288 H UNK 0 1.976 7.292 2.306 0.00 0.00 H+0 HETATM 289 H UNK 0 2.082 7.568 0.562 0.00 0.00 H+0 HETATM 290 H UNK 0 3.550 7.319 1.501 0.00 0.00 H+0 CONECT 1 2 131 132 133 CONECT 2 1 3 CONECT 3 2 4 127 134 CONECT 4 3 5 135 136 CONECT 5 4 6 130 137 CONECT 6 5 7 138 139 CONECT 7 6 8 140 CONECT 8 7 9 141 CONECT 9 8 10 130 142 CONECT 10 9 11 143 144 CONECT 11 10 12 30 145 CONECT 12 11 13 CONECT 13 12 14 22 146 CONECT 14 13 15 CONECT 15 14 16 147 148 CONECT 16 15 17 19 149 CONECT 17 16 18 CONECT 18 17 150 151 152 CONECT 19 16 20 22 153 CONECT 20 19 21 CONECT 21 20 154 155 156 CONECT 22 19 23 13 157 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 158 CONECT 27 26 159 CONECT 28 26 29 160 161 CONECT 29 28 162 CONECT 30 11 31 163 164 CONECT 31 30 32 165 CONECT 32 31 33 34 CONECT 33 32 166 167 168 CONECT 34 32 35 169 CONECT 35 34 36 170 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 57 171 CONECT 40 39 41 42 172 CONECT 41 40 173 174 175 CONECT 42 40 43 44 176 CONECT 43 42 177 CONECT 44 42 45 46 178 CONECT 45 44 179 180 181 CONECT 46 44 47 182 183 CONECT 47 46 48 184 185 CONECT 48 47 49 56 186 CONECT 49 48 50 187 188 CONECT 50 49 51 53 189 CONECT 51 50 52 CONECT 52 51 190 191 192 CONECT 53 50 54 193 194 CONECT 54 53 55 56 195 CONECT 55 54 196 197 198 CONECT 56 54 48 CONECT 57 39 58 199 200 CONECT 58 57 59 60 201 CONECT 59 58 202 CONECT 60 58 61 203 204 CONECT 61 60 62 63 205 CONECT 62 61 206 CONECT 63 61 64 65 207 CONECT 64 63 208 209 210 CONECT 65 63 66 68 211 CONECT 66 65 67 CONECT 67 66 212 213 214 CONECT 68 65 69 215 216 CONECT 69 68 70 129 217 CONECT 70 69 71 218 219 CONECT 71 70 72 220 CONECT 72 71 73 221 CONECT 73 72 74 129 222 CONECT 74 73 75 223 224 CONECT 75 74 76 94 225 CONECT 76 75 77 CONECT 77 76 78 86 226 CONECT 78 77 79 CONECT 79 78 80 227 228 CONECT 80 79 81 83 229 CONECT 81 80 82 CONECT 82 81 230 231 232 CONECT 83 80 84 86 233 CONECT 84 83 85 CONECT 85 84 234 235 236 CONECT 86 83 87 77 237 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 238 CONECT 91 90 239 CONECT 92 90 93 240 241 CONECT 93 92 242 CONECT 94 75 95 243 244 CONECT 95 94 96 245 CONECT 96 95 97 98 CONECT 97 96 246 247 248 CONECT 98 96 99 249 CONECT 99 98 100 250 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 121 251 CONECT 104 103 105 106 252 CONECT 105 104 253 254 255 CONECT 106 104 107 108 256 CONECT 107 106 257 CONECT 108 106 109 110 258 CONECT 109 108 259 260 261 CONECT 110 108 111 262 263 CONECT 111 110 112 264 265 CONECT 112 111 113 120 266 CONECT 113 112 114 267 268 CONECT 114 113 115 117 269 CONECT 115 114 116 CONECT 116 115 270 271 272 CONECT 117 114 118 273 274 CONECT 118 117 119 120 275 CONECT 119 118 276 277 278 CONECT 120 118 112 CONECT 121 103 122 279 280 CONECT 122 121 123 124 281 CONECT 123 122 282 CONECT 124 122 125 283 284 CONECT 125 124 126 127 285 CONECT 126 125 286 CONECT 127 125 128 3 287 CONECT 128 127 288 289 290 CONECT 129 73 69 CONECT 130 9 5 CONECT 131 1 CONECT 132 1 CONECT 133 1 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 5 CONECT 138 6 CONECT 139 6 CONECT 140 7 CONECT 141 8 CONECT 142 9 CONECT 143 10 CONECT 144 10 CONECT 145 11 CONECT 146 13 CONECT 147 15 CONECT 148 15 CONECT 149 16 CONECT 150 18 CONECT 151 18 CONECT 152 18 CONECT 153 19 CONECT 154 21 CONECT 155 21 CONECT 156 21 CONECT 157 22 CONECT 158 26 CONECT 159 27 CONECT 160 28 CONECT 161 28 CONECT 162 29 CONECT 163 30 CONECT 164 30 CONECT 165 31 CONECT 166 33 CONECT 167 33 CONECT 168 33 CONECT 169 34 CONECT 170 35 CONECT 171 39 CONECT 172 40 CONECT 173 41 CONECT 174 41 CONECT 175 41 CONECT 176 42 CONECT 177 43 CONECT 178 44 CONECT 179 45 CONECT 180 45 CONECT 181 45 CONECT 182 46 CONECT 183 46 CONECT 184 47 CONECT 185 47 CONECT 186 48 CONECT 187 49 CONECT 188 49 CONECT 189 50 CONECT 190 52 CONECT 191 52 CONECT 192 52 CONECT 193 53 CONECT 194 53 CONECT 195 54 CONECT 196 55 CONECT 197 55 CONECT 198 55 CONECT 199 57 CONECT 200 57 CONECT 201 58 CONECT 202 59 CONECT 203 60 CONECT 204 60 CONECT 205 61 CONECT 206 62 CONECT 207 63 CONECT 208 64 CONECT 209 64 CONECT 210 64 CONECT 211 65 CONECT 212 67 CONECT 213 67 CONECT 214 67 CONECT 215 68 CONECT 216 68 CONECT 217 69 CONECT 218 70 CONECT 219 70 CONECT 220 71 CONECT 221 72 CONECT 222 73 CONECT 223 74 CONECT 224 74 CONECT 225 75 CONECT 226 77 CONECT 227 79 CONECT 228 79 CONECT 229 80 CONECT 230 82 CONECT 231 82 CONECT 232 82 CONECT 233 83 CONECT 234 85 CONECT 235 85 CONECT 236 85 CONECT 237 86 CONECT 238 90 CONECT 239 91 CONECT 240 92 CONECT 241 92 CONECT 242 93 CONECT 243 94 CONECT 244 94 CONECT 245 95 CONECT 246 97 CONECT 247 97 CONECT 248 97 CONECT 249 98 CONECT 250 99 CONECT 251 103 CONECT 252 104 CONECT 253 105 CONECT 254 105 CONECT 255 105 CONECT 256 106 CONECT 257 107 CONECT 258 108 CONECT 259 109 CONECT 260 109 CONECT 261 109 CONECT 262 110 CONECT 263 110 CONECT 264 111 CONECT 265 111 CONECT 266 112 CONECT 267 113 CONECT 268 113 CONECT 269 114 CONECT 270 116 CONECT 271 116 CONECT 272 116 CONECT 273 117 CONECT 274 117 CONECT 275 118 CONECT 276 119 CONECT 277 119 CONECT 278 119 CONECT 279 121 CONECT 280 121 CONECT 281 122 CONECT 282 123 CONECT 283 124 CONECT 284 124 CONECT 285 125 CONECT 286 126 CONECT 287 127 CONECT 288 128 CONECT 289 128 CONECT 290 128 MASTER 0 0 0 0 0 0 0 0 290 0 592 0 END SMILES for NP0017657 (Samholide B)[H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H] INCHI for NP0017657 (Samholide B)InChI=1/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3/b35-27-,36-28+,53-25+,54-26+/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91-,92-,95+,96+/s2 3D Structure for NP0017657 (Samholide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H160O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1858.3020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1857.07910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5S)-2-{[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-25-{[(2R,3S,4R,5S)-3-{[(2R)-2,3-dihydroxypropanoyl]oxy}-4,5-dimethoxyoxan-2-yl]oxy}-13,15,35,37-tetrahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}-4,5-dimethoxyoxan-3-yl (2R)-2,3-dihydroxypropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5S)-2-{[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29Z,33S,35R,37S,38S,39S,41S)-25-{[(2R,3S,4R,5S)-3-{[(2R)-2,3-dihydroxypropanoyl]oxy}-4,5-dimethoxyoxan-2-yl]oxy}-13,15,35,37-tetrahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy}-4,5-dimethoxyoxan-3-yl (2R)-2,3-dihydroxypropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]([H])(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[C@@]2([H])C([H])([H])\C([H])=C(\C(\[H])=C([H])\C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])\C([H])=C(\C(\[H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]([H])(C([H])=C([H])C3([H])[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])/C([H])([H])[H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3/b35-27-,36-28+,53-25+,54-26+/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91-,92-,95+,96+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WLZDJBOPVJQGLD-BNUHGQRINA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetracarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tetracarboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024283 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
