Showing NP-Card for Saccharosacrin C (NP0023415)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:30:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharosacrin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharosacrin C is found in Saccharothrix. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023415 (Saccharosacrin C)
Mrv1652307042108183D
170178 0 0 0 0 999 V2000
-5.3314 6.6052 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023415 (Saccharosacrin C)
RDKit 3D
170178 0 0 0 0 0 0 0 0999 V2000
-5.3314 6.6052 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4144 2.1224 -0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3354 1.5825 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4054 0.7830 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.5994 1.1731 0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9963 0.2555 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2394 2.5805 0.8992 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0891 2.6623 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0421 3.0187 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7805 1.0823 1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4858 0.1361 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5682 -0.4782 -1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9299 0.1980 -3.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2221 -3.0041 -2.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.7190 0.8807 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.3551 0.9678 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 17 1 0
17 18 1 0
18 19 1 0
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17 22 1 0
22 23 1 0
22 24 1 0
10 25 1 0
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13 96 1 0
15 97 1 0
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29115 1 0
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30118 1 1
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69166 1 0
69167 1 0
71168 1 0
77169 1 0
77170 1 0
M END
3D SDF for NP0023415 (Saccharosacrin C)
Mrv1652307042108183D
170178 0 0 0 0 999 V2000
-5.3314 6.6052 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 5.7375 -0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.2437 -0.7140 -0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9830 0.0443 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6840 1.4744 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4372 1.0153 0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8185 1.0829 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4144 2.1224 -0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3354 1.5825 -1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4054 0.7830 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5682 -0.4782 -1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.3623 0.5059 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3865 -4.3332 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -0.8335 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -1.5213 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -1.2386 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 -0.2846 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -0.9539 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -0.3214 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -0.2997 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 0.7159 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 2.0566 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 1.6938 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 1.2985 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2578 1.0986 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4173 -1.4607 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0028 -1.4973 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0070 -1.0564 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8652 -1.0522 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1560 1.8393 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6070 2.6613 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7190 0.8807 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7123 2.4115 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3551 0.9678 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3612 -0.7028 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7012 1.0605 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1277 -0.6608 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0964 3.2264 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5906 1.7440 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3988 3.5019 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0514 2.7936 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9861 2.1175 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2665 0.6643 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8059 -0.3333 3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0310 -0.6418 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 -0.9727 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 1.0851 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 -0.5161 -3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7664 0.5502 -3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -2.7868 -3.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -2.9478 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.6028 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -3.6894 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -4.9034 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -4.1140 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -3.4366 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 -5.5501 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -5.2030 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -4.8478 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 -1.7793 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 -3.6108 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -3.1223 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -2.4053 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -0.2300 3.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 3.1426 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 4.1161 0.0077 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 2 0 0 0 0
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7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
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13 14 1 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
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22 23 1 0 0 0 0
22 24 1 0 0 0 0
10 25 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 2 0 0 0 0
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46 47 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
45 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
39 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
34 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
77 3 1 0 0 0 0
76 6 1 0 0 0 0
24 12 1 0 0 0 0
68 30 1 0 0 0 0
78 72 1 0 0 0 0
67 33 1 0 0 0 0
61 36 1 0 0 0 0
58 41 1 0 0 0 0
55 47 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 6 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 1 0 0 0
7 89 1 0 0 0 0
9 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 6 0 0 0
12 94 1 6 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 6 0 0 0
18102 1 0 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
22106 1 6 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
25110 1 1 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
29117 1 0 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 1 0 0 0
34122 1 6 0 0 0
36123 1 6 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 6 0 0 0
41129 1 6 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 6 0 0 0
44133 1 0 0 0 0
45134 1 6 0 0 0
47135 1 6 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
51140 1 1 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
56146 1 1 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
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60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
62154 1 6 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 1 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 1 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
71168 1 0 0 0 0
77169 1 0 0 0 0
77170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023415
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C([H])=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-67,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23-,56-49-/t29-,30+,31-,33-,34-,35-,36-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51+,52+,53-,54+,55+,59+,60-,61+/m0/s1
> <INCHI_KEY>
SBSXVLNDKQIMRK-BNSXZOLFSA-N
> <FORMULA>
C61H91NO17
> <MOLECULAR_WEIGHT>
1110.389
> <EXACT_MASS>
1109.628700474
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
123.47920088167946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,6S)-6-{[(1R,3S,6S,7Z,9R,11Z,13S,16S,17S,18S,21S,22R,23Z)-17-{[(2R,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
6.797239704333336
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.886523634279197
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6242814983053933
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1841974639592094
> <JCHEM_POLAR_SURFACE_AREA>
247.45999999999995
> <JCHEM_REFRACTIVITY>
292.6521000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6S)-6-{[(1R,3S,6S,7Z,9R,11Z,13S,16S,17S,18S,21S,22R,23Z)-17-{[(2R,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023415 (Saccharosacrin C)
RDKit 3D
170178 0 0 0 0 0 0 0 0999 V2000
-5.3314 6.6052 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 5.7375 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 4.2707 -0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4373 3.9348 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 2.6866 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 1.6866 0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0067 1.2673 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5592 0.0851 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 -0.4057 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 -0.7140 -0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9830 0.0443 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3333 0.0588 0.6897 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9834 1.3879 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4657 1.2481 0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6840 1.4744 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1683 2.2375 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9980 -0.0921 0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3728 -0.2045 0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3951 -0.3202 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8131 -0.4427 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0747 -0.3183 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1472 -1.2171 1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8774 -2.1383 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0221 -0.6922 1.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -1.7851 0.7331 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5659 -1.5589 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -2.8588 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 -2.7858 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -3.8889 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 -1.6626 -0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1692 -1.5065 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -1.3464 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 -1.2938 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4430 -1.7300 -1.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5573 -1.7015 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -0.8362 -0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7160 0.2199 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7774 1.2169 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 0.5740 -0.8764 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7128 -0.0707 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0240 0.3312 0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9024 -0.8689 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2062 -0.3440 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1934 -0.1948 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4372 1.0153 0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8185 1.0829 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4144 2.1224 -0.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3354 1.5825 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4054 0.7830 -0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1867 -0.5912 -0.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5994 1.1731 0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9963 0.2555 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2394 2.5805 0.8992 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0891 2.6623 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0421 3.0187 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7805 1.0823 1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4858 0.1361 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4070 0.9282 1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 -0.4782 -1.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9299 0.1980 -3.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7456 -1.4476 -1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 -3.0041 -2.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6016 -3.6195 -2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 -3.9011 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -3.5025 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1416 -4.7473 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -2.1868 0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6688 -1.7586 0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1462 -2.8533 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -0.6194 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -0.8793 2.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 0.5908 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 1.4221 2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 1.1789 3.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 2.6105 2.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 2.3098 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2209 3.4856 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 1.3438 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 1.5603 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2078 5.9913 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 7.0461 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2382 7.4092 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6392 5.8404 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 6.0890 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0057 4.3070 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0902 4.7103 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 2.4352 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 0.8888 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 1.9466 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 0.0669 -3.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 -1.5256 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 -0.2170 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1136 -1.1060 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5321 -0.5143 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8688 1.8605 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5583 2.0719 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1046 2.4883 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2106 0.6695 2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6569 1.4977 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7996 2.7162 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9630 -0.0710 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6840 -0.2076 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3623 0.5059 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023415 (Saccharosacrin C)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 -5.331 6.605 -0.102 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.071 5.737 -0.023 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.459 4.271 -0.290 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.437 3.935 0.774 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.495 2.687 1.187 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.577 1.687 0.561 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.007 1.267 -0.770 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.559 0.085 -1.051 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.451 -0.406 -2.488 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.244 -0.714 -0.059 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.983 0.044 0.891 0.00 0.00 O+0 HETATM 12 C UNK 0 -8.333 0.059 0.690 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.983 1.388 0.580 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.466 1.248 0.938 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.684 1.474 2.415 0.00 0.00 C+0 HETATM 16 O UNK 0 -11.168 2.237 0.255 0.00 0.00 O+0 HETATM 17 C UNK 0 -10.998 -0.092 0.463 0.00 0.00 C+0 HETATM 18 N UNK 0 -12.373 -0.205 0.862 0.00 0.00 N+0 HETATM 19 C UNK 0 -13.395 -0.320 -0.112 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.813 -0.443 0.236 0.00 0.00 C+0 HETATM 21 O UNK 0 -13.075 -0.318 -1.326 0.00 0.00 O+0 HETATM 22 C UNK 0 -10.147 -1.217 1.021 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.877 -2.138 1.926 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.022 -0.692 1.671 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.632 -1.785 0.733 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.566 -1.559 2.251 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.806 -2.859 0.250 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.682 -2.786 -0.442 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.457 -3.889 -1.425 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.761 -1.663 -0.224 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.169 -1.506 -1.599 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.882 -1.346 -1.819 0.00 0.00 C+0 HETATM 33 C UNK 0 0.160 -1.294 -0.787 0.00 0.00 C+0 HETATM 34 C UNK 0 1.443 -1.730 -1.399 0.00 0.00 C+0 HETATM 35 O UNK 0 2.557 -1.702 -0.597 0.00 0.00 O+0 HETATM 36 C UNK 0 3.532 -0.836 -0.997 0.00 0.00 C+0 HETATM 37 C UNK 0 3.716 0.220 0.068 0.00 0.00 C+0 HETATM 38 C UNK 0 4.777 1.217 -0.295 0.00 0.00 C+0 HETATM 39 C UNK 0 5.985 0.574 -0.876 0.00 0.00 C+0 HETATM 40 O UNK 0 6.713 -0.071 0.123 0.00 0.00 O+0 HETATM 41 C UNK 0 8.024 0.331 0.172 0.00 0.00 C+0 HETATM 42 C UNK 0 8.902 -0.869 -0.108 0.00 0.00 C+0 HETATM 43 C UNK 0 10.206 -0.344 -0.628 0.00 0.00 C+0 HETATM 44 O UNK 0 10.193 -0.195 -2.022 0.00 0.00 O+0 HETATM 45 C UNK 0 10.437 1.015 0.045 0.00 0.00 C+0 HETATM 46 O UNK 0 11.819 1.083 0.236 0.00 0.00 O+0 HETATM 47 C UNK 0 12.414 2.122 -0.457 0.00 0.00 C+0 HETATM 48 C UNK 0 13.335 1.583 -1.534 0.00 0.00 C+0 HETATM 49 C UNK 0 14.405 0.783 -0.857 0.00 0.00 C+0 HETATM 50 O UNK 0 14.187 -0.591 -0.954 0.00 0.00 O+0 HETATM 51 C UNK 0 14.599 1.173 0.571 0.00 0.00 C+0 HETATM 52 O UNK 0 13.996 0.256 1.464 0.00 0.00 O+0 HETATM 53 C UNK 0 14.239 2.580 0.899 0.00 0.00 C+0 HETATM 54 C UNK 0 14.089 2.662 2.425 0.00 0.00 C+0 HETATM 55 O UNK 0 13.042 3.019 0.374 0.00 0.00 O+0 HETATM 56 C UNK 0 9.781 1.082 1.387 0.00 0.00 C+0 HETATM 57 C UNK 0 10.486 0.136 2.326 0.00 0.00 C+0 HETATM 58 O UNK 0 8.407 0.928 1.370 0.00 0.00 O+0 HETATM 59 C UNK 0 5.568 -0.478 -1.881 0.00 0.00 C+0 HETATM 60 C UNK 0 4.930 0.198 -3.075 0.00 0.00 C+0 HETATM 61 O UNK 0 4.746 -1.448 -1.318 0.00 0.00 O+0 HETATM 62 C UNK 0 1.222 -3.004 -2.142 0.00 0.00 C+0 HETATM 63 C UNK 0 2.602 -3.619 -2.405 0.00 0.00 C+0 HETATM 64 C UNK 0 0.310 -3.901 -1.394 0.00 0.00 C+0 HETATM 65 C UNK 0 0.189 -3.502 0.094 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.142 -4.747 0.793 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.312 -2.187 0.362 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.669 -1.759 0.742 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.146 -2.853 1.742 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.548 -0.619 1.731 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.898 -0.879 2.962 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.009 0.591 1.515 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.613 1.422 2.618 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.778 1.179 3.814 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.983 2.611 2.004 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.202 2.310 0.623 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.221 3.486 -0.246 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.060 1.344 0.314 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.606 1.560 -0.830 0.00 0.00 O+0 HETATM 80 H UNK 0 -6.208 5.991 -0.403 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.569 7.046 0.882 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.238 7.409 -0.843 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.639 5.840 0.986 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.401 6.089 -0.831 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.006 4.307 -1.250 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.090 4.710 1.197 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.207 2.435 1.965 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.484 0.889 1.294 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.877 1.947 -1.600 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.623 0.067 -3.018 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.353 -1.526 -2.443 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.445 -0.217 -2.936 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.114 -1.106 -0.721 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.532 -0.514 -0.252 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.869 1.861 -0.433 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.558 2.072 1.371 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.105 2.488 2.638 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.211 0.670 2.929 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.657 1.498 2.888 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.800 2.716 0.850 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.963 -0.071 -0.648 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.684 -0.208 1.859 0.00 0.00 H+0 HETATM 103 H UNK 0 -15.362 0.506 0.086 0.00 0.00 H+0 HETATM 104 H UNK 0 -15.333 -1.233 -0.372 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.992 -0.753 1.296 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.749 -1.781 0.146 0.00 0.00 H+0 HETATM 107 H UNK 0 -11.548 -1.683 2.656 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.488 -2.839 1.302 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.197 -2.807 2.513 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.633 -2.430 0.841 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.449 -0.999 2.619 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.690 -0.981 2.576 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.605 -2.562 2.732 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.054 -3.944 0.443 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.792 -4.691 -0.990 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.906 -3.534 -2.320 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.386 -4.333 -1.832 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.298 -0.834 0.152 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.819 -1.521 -2.465 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.548 -1.239 -2.870 0.00 0.00 H+0 HETATM 121 H UNK 0 0.357 -0.285 -0.384 0.00 0.00 H+0 HETATM 122 H UNK 0 1.655 -0.954 -2.210 0.00 0.00 H+0 HETATM 123 H UNK 0 3.173 -0.321 -1.926 0.00 0.00 H+0 HETATM 124 H UNK 0 3.975 -0.300 1.019 0.00 0.00 H+0 HETATM 125 H UNK 0 2.726 0.716 0.202 0.00 0.00 H+0 HETATM 126 H UNK 0 4.365 2.057 -0.894 0.00 0.00 H+0 HETATM 127 H UNK 0 5.105 1.694 0.676 0.00 0.00 H+0 HETATM 128 H UNK 0 6.644 1.299 -1.405 0.00 0.00 H+0 HETATM 129 H UNK 0 8.258 1.099 -0.621 0.00 0.00 H+0 HETATM 130 H UNK 0 8.417 -1.461 -0.904 0.00 0.00 H+0 HETATM 131 H UNK 0 9.003 -1.497 0.802 0.00 0.00 H+0 HETATM 132 H UNK 0 11.007 -1.056 -0.355 0.00 0.00 H+0 HETATM 133 H UNK 0 9.865 -1.052 -2.391 0.00 0.00 H+0 HETATM 134 H UNK 0 10.156 1.839 -0.632 0.00 0.00 H+0 HETATM 135 H UNK 0 11.607 2.661 -1.000 0.00 0.00 H+0 HETATM 136 H UNK 0 12.719 0.881 -2.154 0.00 0.00 H+0 HETATM 137 H UNK 0 13.712 2.412 -2.143 0.00 0.00 H+0 HETATM 138 H UNK 0 15.355 0.968 -1.438 0.00 0.00 H+0 HETATM 139 H UNK 0 13.361 -0.703 -1.493 0.00 0.00 H+0 HETATM 140 H UNK 0 15.701 1.061 0.786 0.00 0.00 H+0 HETATM 141 H UNK 0 14.128 -0.661 1.125 0.00 0.00 H+0 HETATM 142 H UNK 0 15.096 3.226 0.654 0.00 0.00 H+0 HETATM 143 H UNK 0 13.591 1.744 2.800 0.00 0.00 H+0 HETATM 144 H UNK 0 13.399 3.502 2.706 0.00 0.00 H+0 HETATM 145 H UNK 0 15.051 2.794 2.919 0.00 0.00 H+0 HETATM 146 H UNK 0 9.986 2.118 1.781 0.00 0.00 H+0 HETATM 147 H UNK 0 11.267 0.664 2.929 0.00 0.00 H+0 HETATM 148 H UNK 0 9.806 -0.333 3.066 0.00 0.00 H+0 HETATM 149 H UNK 0 11.031 -0.642 1.754 0.00 0.00 H+0 HETATM 150 H UNK 0 6.498 -0.973 -2.239 0.00 0.00 H+0 HETATM 151 H UNK 0 4.344 1.085 -2.822 0.00 0.00 H+0 HETATM 152 H UNK 0 4.297 -0.516 -3.615 0.00 0.00 H+0 HETATM 153 H UNK 0 5.766 0.550 -3.730 0.00 0.00 H+0 HETATM 154 H UNK 0 0.821 -2.787 -3.176 0.00 0.00 H+0 HETATM 155 H UNK 0 3.134 -2.948 -3.101 0.00 0.00 H+0 HETATM 156 H UNK 0 2.501 -4.603 -2.905 0.00 0.00 H+0 HETATM 157 H UNK 0 3.174 -3.689 -1.470 0.00 0.00 H+0 HETATM 158 H UNK 0 0.843 -4.903 -1.367 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.643 -4.114 -1.860 0.00 0.00 H+0 HETATM 160 H UNK 0 1.333 -3.437 0.294 0.00 0.00 H+0 HETATM 161 H UNK 0 0.518 -5.550 0.297 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.133 -5.203 0.622 0.00 0.00 H+0 HETATM 163 H UNK 0 0.223 -4.848 1.834 0.00 0.00 H+0 HETATM 164 H UNK 0 0.339 -1.779 1.232 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.722 -3.611 1.265 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.274 -3.122 2.351 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.824 -2.405 2.529 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.847 -0.230 3.708 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.987 3.143 -1.300 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.319 4.116 0.008 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 77 85 CONECT 4 3 5 86 CONECT 5 4 6 87 CONECT 6 5 7 76 88 CONECT 7 6 8 89 CONECT 8 7 9 10 CONECT 9 8 90 91 92 CONECT 10 8 11 25 93 CONECT 11 10 12 CONECT 12 11 13 24 94 CONECT 13 12 14 95 96 CONECT 14 13 15 16 17 CONECT 15 14 97 98 99 CONECT 16 14 100 CONECT 17 14 18 22 101 CONECT 18 17 19 102 CONECT 19 18 20 21 CONECT 20 19 103 104 105 CONECT 21 19 CONECT 22 17 23 24 106 CONECT 23 22 107 108 109 CONECT 24 22 12 CONECT 25 10 26 27 110 CONECT 26 25 111 112 113 CONECT 27 25 28 114 CONECT 28 27 29 30 CONECT 29 28 115 116 117 CONECT 30 28 31 68 118 CONECT 31 30 32 119 CONECT 32 31 33 120 CONECT 33 32 34 67 121 CONECT 34 33 35 62 122 CONECT 35 34 36 CONECT 36 35 37 61 123 CONECT 37 36 38 124 125 CONECT 38 37 39 126 127 CONECT 39 38 40 59 128 CONECT 40 39 41 CONECT 41 40 42 58 129 CONECT 42 41 43 130 131 CONECT 43 42 44 45 132 CONECT 44 43 133 CONECT 45 43 46 56 134 CONECT 46 45 47 CONECT 47 46 48 55 135 CONECT 48 47 49 136 137 CONECT 49 48 50 51 138 CONECT 50 49 139 CONECT 51 49 52 53 140 CONECT 52 51 141 CONECT 53 51 54 55 142 CONECT 54 53 143 144 145 CONECT 55 53 47 CONECT 56 45 57 58 146 CONECT 57 56 147 148 149 CONECT 58 56 41 CONECT 59 39 60 61 150 CONECT 60 59 151 152 153 CONECT 61 59 36 CONECT 62 34 63 64 154 CONECT 63 62 155 156 157 CONECT 64 62 65 158 159 CONECT 65 64 66 67 160 CONECT 66 65 161 162 163 CONECT 67 65 68 33 164 CONECT 68 67 69 70 30 CONECT 69 68 165 166 167 CONECT 70 68 71 72 CONECT 71 70 168 CONECT 72 70 73 78 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 78 6 CONECT 77 76 3 169 170 CONECT 78 76 79 72 CONECT 79 78 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 7 CONECT 90 9 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 12 CONECT 95 13 CONECT 96 13 CONECT 97 15 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 18 CONECT 103 20 CONECT 104 20 CONECT 105 20 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 29 CONECT 116 29 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 51 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 54 CONECT 145 54 CONECT 146 56 CONECT 147 57 CONECT 148 57 CONECT 149 57 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 69 CONECT 166 69 CONECT 167 69 CONECT 168 71 CONECT 169 77 CONECT 170 77 MASTER 0 0 0 0 0 0 0 0 170 0 356 0 END SMILES for NP0023415 (Saccharosacrin C)[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C([H])=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0023415 (Saccharosacrin C)InChI=1S/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-67,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23-,56-49-/t29-,30+,31-,33-,34-,35-,36-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51+,52+,53-,54+,55+,59+,60-,61+/m0/s1 3D Structure for NP0023415 (Saccharosacrin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H91NO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1110.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1109.62870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,6S)-6-{[(1R,3S,6S,7Z,9R,11Z,13S,16S,17S,18S,21S,22R,23Z)-17-{[(2R,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,6S)-6-{[(1R,3S,6S,7Z,9R,11Z,13S,16S,17S,18S,21S,22R,23Z)-17-{[(2R,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1CC23OC(=O)C(C2=O)=C(O)C2(C)C4C(C)CC(C)C(OC5CCC(OC6CC(O)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)C4C=CC2\C(C)=C/C(C)C(OC2CC(C)(O)C(NC(C)=O)C(C)O2)\C(C)=C/C3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-67,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23-,56-49+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SBSXVLNDKQIMRK-BNSXZOLFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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