Showing NP-Card for Samholide I (NP0017664)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:20:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017664 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Samholide I | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Samholide I is found in Phormidium sp. Based on a literature review very few articles have been published on (1R,11S,13R,15S,16S,17S,19S,23R,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017664 (Samholide I)
Mrv1652307042107273D
222226 0 0 0 0 999 V2000
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M END
3D MOL for NP0017664 (Samholide I)
RDKit 3D
222226 0 0 0 0 0 0 0 0999 V2000
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92221 1 0
92222 1 0
M END
3D SDF for NP0017664 (Samholide I)
Mrv1652307042107273D
222226 0 0 0 0 999 V2000
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43153 1 1 0 0 0
44154 1 0 0 0 0
45155 1 6 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
46158 1 0 0 0 0
47159 1 6 0 0 0
49160 1 0 0 0 0
49161 1 0 0 0 0
49162 1 0 0 0 0
50163 1 0 0 0 0
50164 1 0 0 0 0
51165 1 1 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
53168 1 0 0 0 0
54169 1 0 0 0 0
55170 1 6 0 0 0
56171 1 0 0 0 0
56172 1 0 0 0 0
57173 1 0 0 0 0
57174 1 0 0 0 0
58175 1 0 0 0 0
58176 1 0 0 0 0
59177 1 0 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
61180 1 0 0 0 0
62181 1 0 0 0 0
63182 1 0 0 0 0
67183 1 1 0 0 0
68184 1 6 0 0 0
69185 1 0 0 0 0
69186 1 0 0 0 0
69187 1 0 0 0 0
70188 1 1 0 0 0
71189 1 0 0 0 0
72190 1 6 0 0 0
73191 1 0 0 0 0
73192 1 0 0 0 0
73193 1 0 0 0 0
74194 1 0 0 0 0
74195 1 0 0 0 0
75196 1 0 0 0 0
75197 1 0 0 0 0
76198 1 1 0 0 0
77199 1 0 0 0 0
77200 1 0 0 0 0
78201 1 6 0 0 0
80202 1 0 0 0 0
80203 1 0 0 0 0
80204 1 0 0 0 0
81205 1 0 0 0 0
81206 1 0 0 0 0
82207 1 6 0 0 0
83208 1 0 0 0 0
83209 1 0 0 0 0
83210 1 0 0 0 0
85211 1 0 0 0 0
85212 1 0 0 0 0
86213 1 1 0 0 0
87214 1 0 0 0 0
88215 1 0 0 0 0
88216 1 0 0 0 0
89217 1 1 0 0 0
90218 1 0 0 0 0
91219 1 1 0 0 0
92220 1 0 0 0 0
92221 1 0 0 0 0
92222 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017664
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([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@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29-,36-30-,47-21-,48-22-/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1
> <INCHI_KEY>
YBQSARBLARAWIZ-DPTFOECZSA-N
> <FORMULA>
C76H128O18
> <MOLECULAR_WEIGHT>
1329.842
> <EXACT_MASS>
1328.910067282
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
156.16809985691717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5Z,7Z,11S,13R,15S,16S,17S,19S,23R,27Z,29Z,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_LOGP>
8.838635677333338
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.421843881184191
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.021442216707499
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7588323310563423
> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999994
> <JCHEM_REFRACTIVITY>
373.83059999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5Z,7Z,11S,13R,15S,16S,17S,19S,23R,27Z,29Z,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017664 (Samholide I)
RDKit 3D
222226 0 0 0 0 0 0 0 0999 V2000
-4.3412 8.0980 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 7.2579 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 6.0575 -0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7950 5.8090 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9652 6.5151 0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8448 7.9578 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 8.6015 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 7.9083 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 6.4830 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5776 5.7655 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 4.3087 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 3.7898 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 3.5941 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 4.4276 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 4.9445 -3.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7027 4.8389 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 4.0279 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7799 2.6527 -2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5197 2.3723 -3.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 1.5649 -1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1357 0.9128 -0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4671 0.2669 -0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8110 -0.6907 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5203 1.3217 -0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9665 2.2215 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8070 0.8755 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5453 0.3839 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5940 -0.1584 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8905 -0.4976 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7908 0.6965 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0403 0.2851 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9015 -0.6396 0.7554 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2045 -0.5822 1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5573 -1.8613 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8220 -0.2805 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3021 1.1036 -0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3466 2.1404 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0646 1.3332 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 0.1103 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -1.1120 -1.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2171 -1.2936 -0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 -2.3834 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -3.2621 0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4525 -3.5269 1.6009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -4.6262 -0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4289 -4.5850 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -5.6158 0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1518 -5.6699 1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -6.9469 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9788 -5.2159 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -6.2234 0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2746 -7.6435 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -8.4439 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -7.8485 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 -6.6672 -1.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5494 -5.4979 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 -5.8054 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -4.5433 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 -4.3261 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 -3.4666 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4806 -3.7380 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -2.2709 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -1.5965 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 -1.4331 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -1.6630 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6147 -1.0618 1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 0.0384 1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8155 -0.4024 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3157 -0.9968 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5728 0.6168 0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9411 0.8825 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0303 0.3464 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0770 -0.8671 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9401 0.4630 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3981 0.3450 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0372 -0.8934 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5762 -0.6201 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3545 -1.8118 -0.0182 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1894 -2.8543 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4125 -3.1668 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9785 -2.1456 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -2.0618 -1.6698 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8045 -3.3786 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8904 -0.9630 -1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 1.0370 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 1.6455 0.8471 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9997 2.4281 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 2.5922 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 3.9074 -0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5175 4.3853 -1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 4.9558 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1457 5.5960 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 -6.2052 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 5.8832 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 7.6394 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 8.3242 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 9.0718 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 6.0892 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 6.2423 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 4.7251 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 6.4572 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 8.1128 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 8.5688 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 9.5723 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 8.3675 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 6.4738 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 5.9187 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5181 6.2136 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 4.0988 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 3.7558 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 2.8440 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 4.4658 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 2.7379 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 4.1917 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 5.1454 -4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 5.9329 -2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8947 5.9388 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 4.4015 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 1.7898 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -0.2216 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7568 -0.4156 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 -0.6625 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9464 -1.7165 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 1.9033 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2988 3.1345 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4337 1.7891 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3449 0.7794 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 0.7881 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5899 -0.7087 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9165 0.1700 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0370 -1.1296 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5843 -0.8700 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4057 -1.3455 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2823 1.4370 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5533 1.1364 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6463 -0.3145 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4660 -1.6759 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6025 -1.8035 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8665 -2.1957 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4908 -2.5916 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8757 -0.2968 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.1702 1.2069 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8830 3.1521 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0121 1.8238 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0473 2.3153 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 -0.1349 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 0.8173 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1422 -2.8164 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 -3.3848 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1416 -5.6353 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -3.9827 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -4.2222 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 -6.5931 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -7.1848 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 -7.7337 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -7.0135 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -4.9355 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 -4.2895 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4917 -7.7921 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017664 (Samholide I)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.341 8.098 -0.243 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.574 7.258 0.560 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.284 6.058 -0.036 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.795 5.809 -0.166 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.965 6.515 0.855 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.845 7.958 0.510 0.00 0.00 C+0 HETATM 7 C UNK 0 0.375 8.601 1.126 0.00 0.00 C+0 HETATM 8 C UNK 0 1.498 7.908 1.037 0.00 0.00 C+0 HETATM 9 C UNK 0 1.345 6.483 0.580 0.00 0.00 C+0 HETATM 10 C UNK 0 2.578 5.766 1.152 0.00 0.00 C+0 HETATM 11 C UNK 0 2.576 4.309 0.832 0.00 0.00 C+0 HETATM 12 C UNK 0 3.935 3.790 0.368 0.00 0.00 C+0 HETATM 13 C UNK 0 3.798 3.594 -1.102 0.00 0.00 C+0 HETATM 14 C UNK 0 4.326 4.428 -1.986 0.00 0.00 C+0 HETATM 15 C UNK 0 3.432 4.944 -3.095 0.00 0.00 C+0 HETATM 16 C UNK 0 5.703 4.839 -1.868 0.00 0.00 C+0 HETATM 17 C UNK 0 6.751 4.028 -1.813 0.00 0.00 C+0 HETATM 18 C UNK 0 6.780 2.653 -2.296 0.00 0.00 C+0 HETATM 19 O UNK 0 7.520 2.372 -3.345 0.00 0.00 O+0 HETATM 20 O UNK 0 6.121 1.565 -1.796 0.00 0.00 O+0 HETATM 21 C UNK 0 6.136 0.913 -0.587 0.00 0.00 C+0 HETATM 22 C UNK 0 7.467 0.267 -0.195 0.00 0.00 C+0 HETATM 23 C UNK 0 7.811 -0.691 -1.290 0.00 0.00 C+0 HETATM 24 C UNK 0 8.520 1.322 -0.068 0.00 0.00 C+0 HETATM 25 O UNK 0 7.966 2.221 0.930 0.00 0.00 O+0 HETATM 26 C UNK 0 9.807 0.876 0.590 0.00 0.00 C+0 HETATM 27 C UNK 0 9.545 0.384 2.003 0.00 0.00 C+0 HETATM 28 C UNK 0 10.594 -0.158 -0.112 0.00 0.00 C+0 HETATM 29 C UNK 0 11.890 -0.498 0.651 0.00 0.00 C+0 HETATM 30 C UNK 0 12.791 0.697 0.794 0.00 0.00 C+0 HETATM 31 C UNK 0 14.040 0.285 1.551 0.00 0.00 C+0 HETATM 32 C UNK 0 14.902 -0.640 0.755 0.00 0.00 C+0 HETATM 33 O UNK 0 16.204 -0.582 1.232 0.00 0.00 O+0 HETATM 34 C UNK 0 16.557 -1.861 1.656 0.00 0.00 C+0 HETATM 35 C UNK 0 14.822 -0.281 -0.706 0.00 0.00 C+0 HETATM 36 C UNK 0 14.302 1.104 -0.933 0.00 0.00 C+0 HETATM 37 C UNK 0 15.347 2.140 -0.571 0.00 0.00 C+0 HETATM 38 O UNK 0 13.065 1.333 -0.396 0.00 0.00 O+0 HETATM 39 C UNK 0 4.933 0.110 -0.223 0.00 0.00 C+0 HETATM 40 C UNK 0 4.634 -1.112 -1.007 0.00 0.00 C+0 HETATM 41 O UNK 0 3.217 -1.294 -0.903 0.00 0.00 O+0 HETATM 42 C UNK 0 5.202 -2.383 -0.384 0.00 0.00 C+0 HETATM 43 C UNK 0 4.160 -3.262 0.240 0.00 0.00 C+0 HETATM 44 O UNK 0 4.452 -3.527 1.601 0.00 0.00 O+0 HETATM 45 C UNK 0 4.061 -4.626 -0.413 0.00 0.00 C+0 HETATM 46 C UNK 0 3.429 -4.585 -1.770 0.00 0.00 C+0 HETATM 47 C UNK 0 3.393 -5.616 0.509 0.00 0.00 C+0 HETATM 48 O UNK 0 4.152 -5.670 1.675 0.00 0.00 O+0 HETATM 49 C UNK 0 4.693 -6.947 1.788 0.00 0.00 C+0 HETATM 50 C UNK 0 1.979 -5.216 0.733 0.00 0.00 C+0 HETATM 51 C UNK 0 0.947 -6.223 0.347 0.00 0.00 C+0 HETATM 52 C UNK 0 1.275 -7.644 0.713 0.00 0.00 C+0 HETATM 53 C UNK 0 0.034 -8.444 0.383 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.904 -7.848 -0.349 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.664 -6.667 -1.187 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.549 -5.498 -0.922 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.837 -5.805 -0.229 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.392 -4.543 0.443 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.817 -4.326 0.125 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.227 -3.467 -0.794 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.481 -3.738 -1.537 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.454 -2.271 -1.082 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.832 -1.597 -0.134 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.341 -1.433 1.220 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.502 -1.663 2.178 0.00 0.00 O+0 HETATM 66 O UNK 0 -5.615 -1.062 1.492 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.368 0.038 1.143 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.816 -0.402 0.836 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.316 -0.997 2.112 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.573 0.617 0.144 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.941 0.883 -1.098 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.030 0.346 -0.237 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.077 -0.867 -1.118 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.940 0.463 0.894 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.398 0.345 0.791 0.00 0.00 C+0 HETATM 76 C UNK 0 -13.037 -0.893 0.280 0.00 0.00 C+0 HETATM 77 C UNK 0 -14.576 -0.620 0.430 0.00 0.00 C+0 HETATM 78 C UNK 0 -15.354 -1.812 -0.018 0.00 0.00 C+0 HETATM 79 O UNK 0 -15.189 -2.854 0.870 0.00 0.00 O+0 HETATM 80 C UNK 0 -16.413 -3.167 1.470 0.00 0.00 C+0 HETATM 81 C UNK 0 -14.979 -2.146 -1.428 0.00 0.00 C+0 HETATM 82 C UNK 0 -13.502 -2.062 -1.670 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.805 -3.379 -1.318 0.00 0.00 C+0 HETATM 84 O UNK 0 -12.890 -0.963 -1.115 0.00 0.00 O+0 HETATM 85 C UNK 0 -5.811 1.037 0.219 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.548 1.646 0.847 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.000 2.428 1.930 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.882 2.592 -0.127 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.582 3.907 -0.205 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.518 4.385 -1.518 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.998 4.956 0.718 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.146 5.596 1.483 0.00 0.00 C+0 HETATM 93 O UNK 0 0.663 -6.205 -1.012 0.00 0.00 O+0 HETATM 94 O UNK 0 0.238 5.883 1.115 0.00 0.00 O+0 HETATM 95 H UNK 0 -5.335 7.639 -0.516 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.852 8.324 -1.213 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.515 9.072 0.262 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.769 6.089 -1.052 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.510 6.242 -1.171 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.584 4.725 -0.265 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.549 6.457 1.821 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.808 8.113 -0.591 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.701 8.569 0.895 0.00 0.00 H+0 HETATM 104 H UNK 0 0.337 9.572 1.613 0.00 0.00 H+0 HETATM 105 H UNK 0 2.424 8.367 1.282 0.00 0.00 H+0 HETATM 106 H UNK 0 1.407 6.474 -0.523 0.00 0.00 H+0 HETATM 107 H UNK 0 2.598 5.919 2.271 0.00 0.00 H+0 HETATM 108 H UNK 0 3.518 6.214 0.775 0.00 0.00 H+0 HETATM 109 H UNK 0 1.808 4.099 0.084 0.00 0.00 H+0 HETATM 110 H UNK 0 2.265 3.756 1.752 0.00 0.00 H+0 HETATM 111 H UNK 0 4.104 2.844 0.900 0.00 0.00 H+0 HETATM 112 H UNK 0 4.758 4.466 0.645 0.00 0.00 H+0 HETATM 113 H UNK 0 3.232 2.738 -1.441 0.00 0.00 H+0 HETATM 114 H UNK 0 2.674 4.192 -3.303 0.00 0.00 H+0 HETATM 115 H UNK 0 3.957 5.145 -4.027 0.00 0.00 H+0 HETATM 116 H UNK 0 2.996 5.933 -2.777 0.00 0.00 H+0 HETATM 117 H UNK 0 5.895 5.939 -1.846 0.00 0.00 H+0 HETATM 118 H UNK 0 7.702 4.402 -1.386 0.00 0.00 H+0 HETATM 119 H UNK 0 6.088 1.790 0.191 0.00 0.00 H+0 HETATM 120 H UNK 0 7.368 -0.222 0.797 0.00 0.00 H+0 HETATM 121 H UNK 0 8.757 -0.416 -1.849 0.00 0.00 H+0 HETATM 122 H UNK 0 7.053 -0.663 -2.138 0.00 0.00 H+0 HETATM 123 H UNK 0 7.946 -1.716 -0.928 0.00 0.00 H+0 HETATM 124 H UNK 0 8.684 1.903 -0.958 0.00 0.00 H+0 HETATM 125 H UNK 0 8.299 3.135 0.760 0.00 0.00 H+0 HETATM 126 H UNK 0 10.434 1.789 0.675 0.00 0.00 H+0 HETATM 127 H UNK 0 10.345 0.779 2.649 0.00 0.00 H+0 HETATM 128 H UNK 0 8.590 0.788 2.403 0.00 0.00 H+0 HETATM 129 H UNK 0 9.590 -0.709 2.021 0.00 0.00 H+0 HETATM 130 H UNK 0 10.916 0.170 -1.092 0.00 0.00 H+0 HETATM 131 H UNK 0 10.037 -1.130 -0.082 0.00 0.00 H+0 HETATM 132 H UNK 0 11.584 -0.870 1.647 0.00 0.00 H+0 HETATM 133 H UNK 0 12.406 -1.345 0.163 0.00 0.00 H+0 HETATM 134 H UNK 0 12.282 1.437 1.442 0.00 0.00 H+0 HETATM 135 H UNK 0 14.553 1.136 2.013 0.00 0.00 H+0 HETATM 136 H UNK 0 13.646 -0.315 2.426 0.00 0.00 H+0 HETATM 137 H UNK 0 14.466 -1.676 0.834 0.00 0.00 H+0 HETATM 138 H UNK 0 17.602 -1.804 2.035 0.00 0.00 H+0 HETATM 139 H UNK 0 15.867 -2.196 2.461 0.00 0.00 H+0 HETATM 140 H UNK 0 16.491 -2.592 0.817 0.00 0.00 H+0 HETATM 141 H UNK 0 15.876 -0.297 -1.101 0.00 0.00 H+0 HETATM 142 H UNK 0 14.275 -1.031 -1.312 0.00 0.00 H+0 HETATM 143 H UNK 0 14.170 1.207 -2.053 0.00 0.00 H+0 HETATM 144 H UNK 0 14.883 3.152 -0.402 0.00 0.00 H+0 HETATM 145 H UNK 0 16.012 1.824 0.255 0.00 0.00 H+0 HETATM 146 H UNK 0 16.047 2.315 -1.442 0.00 0.00 H+0 HETATM 147 H UNK 0 4.994 -0.135 0.874 0.00 0.00 H+0 HETATM 148 H UNK 0 4.055 0.817 -0.287 0.00 0.00 H+0 HETATM 149 H UNK 0 4.806 -1.077 -2.081 0.00 0.00 H+0 HETATM 150 H UNK 0 2.848 -0.826 -0.136 0.00 0.00 H+0 HETATM 151 H UNK 0 5.864 -2.032 0.450 0.00 0.00 H+0 HETATM 152 H UNK 0 5.771 -2.995 -1.119 0.00 0.00 H+0 HETATM 153 H UNK 0 3.142 -2.816 0.239 0.00 0.00 H+0 HETATM 154 H UNK 0 5.426 -3.385 1.696 0.00 0.00 H+0 HETATM 155 H UNK 0 5.133 -4.947 -0.578 0.00 0.00 H+0 HETATM 156 H UNK 0 3.142 -5.635 -2.024 0.00 0.00 H+0 HETATM 157 H UNK 0 2.505 -3.983 -1.781 0.00 0.00 H+0 HETATM 158 H UNK 0 4.144 -4.222 -2.558 0.00 0.00 H+0 HETATM 159 H UNK 0 3.417 -6.593 -0.020 0.00 0.00 H+0 HETATM 160 H UNK 0 5.347 -7.185 0.907 0.00 0.00 H+0 HETATM 161 H UNK 0 3.930 -7.734 1.880 0.00 0.00 H+0 HETATM 162 H UNK 0 5.386 -7.013 2.672 0.00 0.00 H+0 HETATM 163 H UNK 0 1.774 -4.936 1.797 0.00 0.00 H+0 HETATM 164 H UNK 0 1.762 -4.290 0.136 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.036 -6.004 0.860 0.00 0.00 H+0 HETATM 166 H UNK 0 1.492 -7.792 1.780 0.00 0.00 H+0 HETATM 167 H UNK 0 2.063 -8.097 0.057 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.027 -9.450 0.753 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.900 -8.274 -0.313 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.701 -6.964 -2.271 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.790 -5.026 -1.914 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.020 -4.681 -0.358 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.546 -6.186 -0.994 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.740 -6.625 0.527 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.318 -4.707 1.549 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.719 -3.725 0.205 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.562 -4.888 0.659 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.242 -4.047 -2.598 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.993 -4.632 -1.111 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.193 -2.915 -1.552 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.369 -1.897 -2.097 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.867 -1.140 -0.411 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.523 0.606 2.132 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.741 -1.298 0.123 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.006 -1.857 1.994 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.621 -0.262 2.884 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.410 -1.495 2.602 0.00 0.00 H+0 HETATM 188 H UNK 0 -8.622 1.566 0.737 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.506 1.417 -1.694 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.266 1.214 -0.935 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.555 -0.729 -2.099 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.988 -1.124 -1.452 0.00 0.00 H+0 HETATM 193 H UNK 0 -10.489 -1.767 -0.633 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.777 1.529 1.346 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.660 -0.247 1.752 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.735 1.246 0.141 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.899 0.661 1.782 0.00 0.00 H+0 HETATM 198 H UNK 0 -12.840 -1.807 0.814 0.00 0.00 H+0 HETATM 199 H UNK 0 -14.749 0.281 -0.179 0.00 0.00 H+0 HETATM 200 H UNK 0 -14.728 -0.469 1.511 0.00 0.00 H+0 HETATM 201 H UNK 0 -16.437 -1.492 -0.020 0.00 0.00 H+0 HETATM 202 H UNK 0 -17.108 -3.454 0.681 0.00 0.00 H+0 HETATM 203 H UNK 0 -16.802 -2.291 2.036 0.00 0.00 H+0 HETATM 204 H UNK 0 -16.242 -3.994 2.185 0.00 0.00 H+0 HETATM 205 H UNK 0 -15.280 -3.214 -1.605 0.00 0.00 H+0 HETATM 206 H UNK 0 -15.519 -1.478 -2.136 0.00 0.00 H+0 HETATM 207 H UNK 0 -13.360 -1.962 -2.783 0.00 0.00 H+0 HETATM 208 H UNK 0 -12.732 -3.540 -0.239 0.00 0.00 H+0 HETATM 209 H UNK 0 -13.440 -4.172 -1.779 0.00 0.00 H+0 HETATM 210 H UNK 0 -11.826 -3.354 -1.853 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.519 1.929 0.240 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.630 0.717 -0.809 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.866 0.921 1.270 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.901 2.777 1.808 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.750 2.106 -1.130 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.837 2.747 0.273 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.662 3.762 0.014 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.332 4.942 -1.692 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.349 4.478 1.482 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.306 5.103 2.483 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.027 6.662 1.661 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.114 5.438 0.947 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 CONECT 3 2 4 91 98 CONECT 4 3 5 99 100 CONECT 5 4 6 94 101 CONECT 6 5 7 102 103 CONECT 7 6 8 104 CONECT 8 7 9 105 CONECT 9 8 10 94 106 CONECT 10 9 11 107 108 CONECT 11 10 12 109 110 CONECT 12 11 13 111 112 CONECT 13 12 14 113 CONECT 14 13 15 16 CONECT 15 14 114 115 116 CONECT 16 14 17 117 CONECT 17 16 18 118 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 39 119 CONECT 22 21 23 24 120 CONECT 23 22 121 122 123 CONECT 24 22 25 26 124 CONECT 25 24 125 CONECT 26 24 27 28 126 CONECT 27 26 127 128 129 CONECT 28 26 29 130 131 CONECT 29 28 30 132 133 CONECT 30 29 31 38 134 CONECT 31 30 32 135 136 CONECT 32 31 33 35 137 CONECT 33 32 34 CONECT 34 33 138 139 140 CONECT 35 32 36 141 142 CONECT 36 35 37 38 143 CONECT 37 36 144 145 146 CONECT 38 36 30 CONECT 39 21 40 147 148 CONECT 40 39 41 42 149 CONECT 41 40 150 CONECT 42 40 43 151 152 CONECT 43 42 44 45 153 CONECT 44 43 154 CONECT 45 43 46 47 155 CONECT 46 45 156 157 158 CONECT 47 45 48 50 159 CONECT 48 47 49 CONECT 49 48 160 161 162 CONECT 50 47 51 163 164 CONECT 51 50 52 93 165 CONECT 52 51 53 166 167 CONECT 53 52 54 168 CONECT 54 53 55 169 CONECT 55 54 56 93 170 CONECT 56 55 57 171 172 CONECT 57 56 58 173 174 CONECT 58 57 59 175 176 CONECT 59 58 60 177 CONECT 60 59 61 62 CONECT 61 60 178 179 180 CONECT 62 60 63 181 CONECT 63 62 64 182 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 85 183 CONECT 68 67 69 70 184 CONECT 69 68 185 186 187 CONECT 70 68 71 72 188 CONECT 71 70 189 CONECT 72 70 73 74 190 CONECT 73 72 191 192 193 CONECT 74 72 75 194 195 CONECT 75 74 76 196 197 CONECT 76 75 77 84 198 CONECT 77 76 78 199 200 CONECT 78 77 79 81 201 CONECT 79 78 80 CONECT 80 79 202 203 204 CONECT 81 78 82 205 206 CONECT 82 81 83 84 207 CONECT 83 82 208 209 210 CONECT 84 82 76 CONECT 85 67 86 211 212 CONECT 86 85 87 88 213 CONECT 87 86 214 CONECT 88 86 89 215 216 CONECT 89 88 90 91 217 CONECT 90 89 218 CONECT 91 89 92 3 219 CONECT 92 91 220 221 222 CONECT 93 55 51 CONECT 94 9 5 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 7 CONECT 105 8 CONECT 106 9 CONECT 107 10 CONECT 108 10 CONECT 109 11 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 13 CONECT 114 15 CONECT 115 15 CONECT 116 15 CONECT 117 16 CONECT 118 17 CONECT 119 21 CONECT 120 22 CONECT 121 23 CONECT 122 23 CONECT 123 23 CONECT 124 24 CONECT 125 25 CONECT 126 26 CONECT 127 27 CONECT 128 27 CONECT 129 27 CONECT 130 28 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 30 CONECT 135 31 CONECT 136 31 CONECT 137 32 CONECT 138 34 CONECT 139 34 CONECT 140 34 CONECT 141 35 CONECT 142 35 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 37 CONECT 147 39 CONECT 148 39 CONECT 149 40 CONECT 150 41 CONECT 151 42 CONECT 152 42 CONECT 153 43 CONECT 154 44 CONECT 155 45 CONECT 156 46 CONECT 157 46 CONECT 158 46 CONECT 159 47 CONECT 160 49 CONECT 161 49 CONECT 162 49 CONECT 163 50 CONECT 164 50 CONECT 165 51 CONECT 166 52 CONECT 167 52 CONECT 168 53 CONECT 169 54 CONECT 170 55 CONECT 171 56 CONECT 172 56 CONECT 173 57 CONECT 174 57 CONECT 175 58 CONECT 176 58 CONECT 177 59 CONECT 178 61 CONECT 179 61 CONECT 180 61 CONECT 181 62 CONECT 182 63 CONECT 183 67 CONECT 184 68 CONECT 185 69 CONECT 186 69 CONECT 187 69 CONECT 188 70 CONECT 189 71 CONECT 190 72 CONECT 191 73 CONECT 192 73 CONECT 193 73 CONECT 194 74 CONECT 195 74 CONECT 196 75 CONECT 197 75 CONECT 198 76 CONECT 199 77 CONECT 200 77 CONECT 201 78 CONECT 202 80 CONECT 203 80 CONECT 204 80 CONECT 205 81 CONECT 206 81 CONECT 207 82 CONECT 208 83 CONECT 209 83 CONECT 210 83 CONECT 211 85 CONECT 212 85 CONECT 213 86 CONECT 214 87 CONECT 215 88 CONECT 216 88 CONECT 217 89 CONECT 218 90 CONECT 219 91 CONECT 220 92 CONECT 221 92 CONECT 222 92 MASTER 0 0 0 0 0 0 0 0 222 0 452 0 END SMILES for NP0017664 (Samholide I)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([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@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H] INCHI for NP0017664 (Samholide I)InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29-,36-30-,47-21-,48-22-/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1 3D Structure for NP0017664 (Samholide I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H128O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1329.8420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1328.91007 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5Z,7Z,11S,13R,15S,16S,17S,19S,23R,27Z,29Z,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5Z,7Z,11S,13R,15S,16S,17S,19S,23R,27Z,29Z,33S,35R,37S,38S,39S,41S)-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-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H]2C[C@H](O)C[C@H](O)[C@H](C)[C@H](C[C@@H]3CC=C[C@@H](CCCC=C(C)C=CC(=O)O[C@@H](C[C@H](O)C[C@H](O)[C@H](C)[C@H](C[C@@H]4CC=C[C@@H](CCCC=C(C)C=CC(=O)O2)O4)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@@H](C[C@H](C)O2)OC)O3)OC)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29-,36-30-,47-21-,48-22-/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YBQSARBLARAWIZ-DPTFOECZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024290 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
