Showing NP-Card for FR901469 (NP0003546)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:46:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003546 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR901469 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR901469 is found in Unknown-fungus sp. no. 11243. It was first documented in 2000 (PMID: 11099224). Based on a literature review very few articles have been published on FR901469. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003546 (FR901469)
Mrv1652307012117103D
224227 0 0 0 0 999 V2000
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M END
3D MOL for NP0003546 (FR901469)
RDKit 3D
224227 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003546 (FR901469)
Mrv1652307012117103D
224227 0 0 0 0 999 V2000
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21144 1 0 0 0 0
22145 1 0 0 0 0
25146 1 0 0 0 0
26147 1 1 0 0 0
27148 1 0 0 0 0
27149 1 0 0 0 0
27150 1 0 0 0 0
30151 1 0 0 0 0
31152 1 1 0 0 0
32153 1 0 0 0 0
32154 1 0 0 0 0
34155 1 0 0 0 0
35156 1 0 0 0 0
37157 1 0 0 0 0
38158 1 0 0 0 0
39159 1 0 0 0 0
42160 1 0 0 0 0
43161 1 1 0 0 0
44162 1 1 0 0 0
45163 1 0 0 0 0
45164 1 0 0 0 0
45165 1 0 0 0 0
46166 1 0 0 0 0
46167 1 0 0 0 0
46168 1 0 0 0 0
50169 1 0 0 0 0
50170 1 0 0 0 0
51171 1 6 0 0 0
52172 1 0 0 0 0
53173 1 0 0 0 0
53174 1 0 0 0 0
54175 1 1 0 0 0
57176 1 0 0 0 0
58177 1 1 0 0 0
59178 1 1 0 0 0
60179 1 0 0 0 0
60180 1 0 0 0 0
60181 1 0 0 0 0
61182 1 0 0 0 0
64183 1 0 0 0 0
65184 1 6 0 0 0
66185 1 6 0 0 0
67186 1 0 0 0 0
67187 1 0 0 0 0
67188 1 0 0 0 0
68189 1 0 0 0 0
72190 1 0 0 0 0
72191 1 0 0 0 0
73192 1 0 0 0 0
73193 1 0 0 0 0
74194 1 1 0 0 0
75195 1 0 0 0 0
76196 1 6 0 0 0
79197 1 0 0 0 0
80198 1 1 0 0 0
81199 1 6 0 0 0
82200 1 0 0 0 0
83201 1 0 0 0 0
83202 1 0 0 0 0
85203 1 0 0 0 0
85204 1 0 0 0 0
89205 1 0 0 0 0
90206 1 0 0 0 0
90207 1 0 0 0 0
93208 1 0 0 0 0
94209 1 6 0 0 0
95210 1 1 0 0 0
96211 1 0 0 0 0
96212 1 0 0 0 0
96213 1 0 0 0 0
97214 1 0 0 0 0
100215 1 0 0 0 0
101216 1 1 0 0 0
102217 1 0 0 0 0
102218 1 0 0 0 0
103219 1 0 0 0 0
103220 1 0 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
105223 1 0 0 0 0
105224 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003546
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38+,39-,40-,41-,44+,45-,46-,47-,48-,49+,50-,54+,55-,56+,57-,58-,59-,60+/m1/s1
> <INCHI_KEY>
LTLDDYQPSWDOBJ-UHFFFAOYSA-N
> <FORMULA>
C71H116N14O23
> <MOLECULAR_WEIGHT>
1533.784
> <EXACT_MASS>
1532.833776051
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
224
> <JCHEM_AVERAGE_POLARIZABILITY>
161.37163386615325
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-[(3R,6R,9R,11S,15S,18R,21R,24R,28R,31R,34S,40R,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,34-tris[(1R)-1-hydroxyethyl]-24-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-(propan-2-yl)-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecaazatricyclo[41.3.0.0^{9,13}]hexatetracontan-40-yl]-3-hydroxypropanamide
> <JCHEM_LOGP>
-6.797999789506381
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.073749742154666
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.348173902700605
> <JCHEM_PKA_STRONGEST_BASIC>
10.013347585608708
> <JCHEM_POLAR_SURFACE_AREA>
588.87
> <JCHEM_REFRACTIVITY>
382.17260000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(3R,6R,9R,11S,15S,18R,21R,24R,28R,31R,34S,40R,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,34-tris[(1R)-1-hydroxyethyl]-24-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecaazatricyclo[41.3.0.0^{9,13}]hexatetracontan-40-yl]-3-hydroxypropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003546 (FR901469)
RDKit 3D
224227 0 0 0 0 0 0 0 0999 V2000
16.3548 -0.1114 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6379 -0.5637 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9035 -1.8703 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8566 -1.7757 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7893 -0.7422 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8313 -0.7618 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7039 0.2200 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7946 0.2364 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1922 -1.0928 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3705 -1.5671 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1976 -0.6303 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4756 -1.2923 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1933 -0.2945 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6842 -1.6486 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -1.6245 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -0.4801 1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9753 -3.9458 2.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4557 5.3387 1.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4198 4.8883 2.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7990 5.4356 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 5.6209 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 4.6700 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 5.4755 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 3.4084 -0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 2.6682 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3804 3.3945 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9612 1.6091 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 2.0280 -2.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.9181 0.1802 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3746 0.5162 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9626 0.9807 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.9697 -1.8757 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9722 -1.7329 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0037 -2.6003 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -0.6224 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6476 0.3313 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2870 -2.3358 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6786 0.3931 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.2923 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6147 -1.7843 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -2.7518 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -3.6937 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -4.3178 4.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0869 -6.7264 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003546 (FR901469)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 16.355 -0.111 -0.549 0.00 0.00 C+0 HETATM 2 C UNK 0 15.638 -0.564 -1.815 0.00 0.00 C+0 HETATM 3 C UNK 0 14.903 -1.870 -1.595 0.00 0.00 C+0 HETATM 4 C UNK 0 13.857 -1.776 -0.520 0.00 0.00 C+0 HETATM 5 C UNK 0 12.789 -0.742 -0.858 0.00 0.00 C+0 HETATM 6 C UNK 0 11.831 -0.762 0.339 0.00 0.00 C+0 HETATM 7 C UNK 0 10.704 0.220 0.134 0.00 0.00 C+0 HETATM 8 C UNK 0 9.795 0.236 1.321 0.00 0.00 C+0 HETATM 9 C UNK 0 9.192 -1.093 1.561 0.00 0.00 C+0 HETATM 10 C UNK 0 8.370 -1.567 0.408 0.00 0.00 C+0 HETATM 11 C UNK 0 7.198 -0.630 0.080 0.00 0.00 C+0 HETATM 12 C UNK 0 6.476 -1.292 -1.071 0.00 0.00 C+0 HETATM 13 C UNK 0 5.292 -0.560 -1.581 0.00 0.00 C+0 HETATM 14 C UNK 0 4.193 -0.295 -0.606 0.00 0.00 C+0 HETATM 15 C UNK 0 3.684 -1.649 -0.086 0.00 0.00 C+0 HETATM 16 C UNK 0 3.733 -1.625 1.386 0.00 0.00 C+0 HETATM 17 O UNK 0 3.724 -0.480 1.955 0.00 0.00 O+0 HETATM 18 N UNK 0 3.789 -2.762 2.233 0.00 0.00 N+0 HETATM 19 C UNK 0 2.975 -3.946 2.087 0.00 0.00 C+0 HETATM 20 C UNK 0 3.250 -4.849 3.284 0.00 0.00 C+0 HETATM 21 C UNK 0 4.716 -5.138 3.421 0.00 0.00 C+0 HETATM 22 O UNK 0 2.491 -6.020 3.213 0.00 0.00 O+0 HETATM 23 C UNK 0 3.293 -4.705 0.846 0.00 0.00 C+0 HETATM 24 O UNK 0 4.530 -4.958 0.646 0.00 0.00 O+0 HETATM 25 N UNK 0 2.340 -5.151 -0.096 0.00 0.00 N+0 HETATM 26 C UNK 0 1.132 -5.880 0.236 0.00 0.00 C+0 HETATM 27 C UNK 0 1.466 -7.361 0.440 0.00 0.00 C+0 HETATM 28 C UNK 0 0.166 -5.788 -0.876 0.00 0.00 C+0 HETATM 29 O UNK 0 0.489 -5.149 -1.908 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.127 -6.392 -0.846 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.969 -6.318 0.337 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.850 -7.528 0.492 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.021 -8.771 0.602 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.590 -9.173 1.847 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.810 -10.330 1.988 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.467 -11.075 0.890 0.00 0.00 C+0 HETATM 37 O UNK 0 0.301 -12.213 1.043 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.895 -10.680 -0.362 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.662 -9.539 -0.484 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.608 -5.012 0.554 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.737 -4.153 1.059 0.00 0.00 O+0 HETATM 42 N UNK 0 -3.865 -4.501 0.361 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.625 -3.983 -0.743 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.902 -3.866 -2.052 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.911 -3.252 -3.044 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.549 -5.199 -2.679 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.889 -4.734 -0.970 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.779 -6.011 -0.868 0.00 0.00 O+0 HETATM 49 N UNK 0 -7.162 -4.259 -1.275 0.00 0.00 N+0 HETATM 50 C UNK 0 -8.120 -4.567 -2.372 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.363 -3.155 -2.856 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.710 -3.138 -3.288 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.269 -2.288 -1.597 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.957 -3.283 -0.540 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.318 -2.779 0.680 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.008 -3.749 1.487 0.00 0.00 O+0 HETATM 57 N UNK 0 -7.025 -1.444 1.040 0.00 0.00 N+0 HETATM 58 C UNK 0 -7.862 -0.358 1.393 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.023 -0.693 2.304 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.005 -1.666 1.771 0.00 0.00 C+0 HETATM 61 O UNK 0 -8.421 -1.202 3.479 0.00 0.00 O+0 HETATM 62 C UNK 0 -8.239 0.584 0.316 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.499 0.453 0.000 0.00 0.00 O+0 HETATM 64 N UNK 0 -7.519 1.533 -0.380 0.00 0.00 N+0 HETATM 65 C UNK 0 -7.029 2.857 -0.043 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.445 3.037 1.302 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.335 3.129 2.471 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.363 2.159 1.440 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.982 3.910 -0.481 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.708 3.520 -1.484 0.00 0.00 O+0 HETATM 71 N UNK 0 -8.219 5.204 -0.009 0.00 0.00 N+0 HETATM 72 C UNK 0 -9.410 5.856 0.586 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.766 6.427 1.841 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.299 6.696 1.450 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.132 8.056 1.718 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.318 6.349 0.013 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.078 6.178 -0.706 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.228 5.495 -1.804 0.00 0.00 O+0 HETATM 79 N UNK 0 -4.785 6.614 -0.427 0.00 0.00 N+0 HETATM 80 C UNK 0 -4.314 7.970 -0.195 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.617 8.518 -1.429 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.191 9.815 -1.106 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.657 8.731 -2.540 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.970 9.258 -3.740 0.00 0.00 C+0 HETATM 85 N UNK 0 -4.743 9.521 -4.901 0.00 0.00 N+0 HETATM 86 O UNK 0 -2.746 9.472 -3.751 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.446 7.944 0.998 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.084 7.996 2.113 0.00 0.00 O+0 HETATM 89 N UNK 0 -2.047 7.871 1.057 0.00 0.00 N+0 HETATM 90 C UNK 0 -1.178 6.880 0.480 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.073 5.638 1.288 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.193 5.048 1.493 0.00 0.00 O+0 HETATM 93 N UNK 0 0.098 5.083 1.823 0.00 0.00 N+0 HETATM 94 C UNK 0 1.456 5.339 1.275 0.00 0.00 C+0 HETATM 95 C UNK 0 2.420 4.888 2.332 0.00 0.00 C+0 HETATM 96 C UNK 0 3.799 5.436 1.955 0.00 0.00 C+0 HETATM 97 O UNK 0 2.086 5.621 3.514 0.00 0.00 O+0 HETATM 98 C UNK 0 1.557 4.670 -0.035 0.00 0.00 C+0 HETATM 99 O UNK 0 1.217 5.476 -1.012 0.00 0.00 O+0 HETATM 100 N UNK 0 1.922 3.408 -0.438 0.00 0.00 N+0 HETATM 101 C UNK 0 3.136 2.668 -0.600 0.00 0.00 C+0 HETATM 102 C UNK 0 4.380 3.394 -0.926 0.00 0.00 C+0 HETATM 103 C UNK 0 4.367 4.207 -2.198 0.00 0.00 C+0 HETATM 104 C UNK 0 5.751 4.884 -2.325 0.00 0.00 C+0 HETATM 105 N UNK 0 5.995 5.730 -1.178 0.00 0.00 N+0 HETATM 106 C UNK 0 2.961 1.609 -1.658 0.00 0.00 C+0 HETATM 107 O UNK 0 2.656 2.028 -2.803 0.00 0.00 O+0 HETATM 108 O UNK 0 3.133 0.304 -1.334 0.00 0.00 O+0 HETATM 109 H UNK 0 15.974 -0.595 0.352 0.00 0.00 H+0 HETATM 110 H UNK 0 16.253 0.988 -0.487 0.00 0.00 H+0 HETATM 111 H UNK 0 17.434 -0.418 -0.627 0.00 0.00 H+0 HETATM 112 H UNK 0 16.378 -0.747 -2.621 0.00 0.00 H+0 HETATM 113 H UNK 0 14.918 0.180 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-6.903 -1.678 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.187 -6.500 1.178 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.488 -7.426 1.404 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.517 -7.685 -0.349 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.821 -8.638 2.756 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.466 -10.652 2.956 0.00 0.00 H+0 HETATM 157 H UNK 0 1.318 -12.207 1.014 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.611 -11.286 -1.219 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.977 -9.253 -1.475 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.459 -4.428 1.280 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.874 -2.894 -0.486 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.078 -3.160 -1.979 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.292 -2.732 -3.814 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.520 -4.026 -3.513 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.493 -2.520 -2.487 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.063 -5.324 -3.640 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.666 -6.036 -1.994 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.452 -5.134 -2.940 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.057 -4.962 -1.890 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.753 -5.261 -3.105 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.686 -2.818 -3.637 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.979 -4.015 -3.616 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.262 -1.805 -1.408 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.484 -1.514 -1.680 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.917 -3.824 -0.321 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.957 -1.250 1.054 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.231 0.285 2.097 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.549 0.229 2.608 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.898 -1.747 2.460 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.299 -1.574 0.728 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.535 -2.693 1.859 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.105 -1.510 4.117 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.292 1.242 -1.393 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.126 3.033 -0.728 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.907 4.044 1.262 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.392 2.932 2.251 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.201 4.074 3.081 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.027 2.333 3.220 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.865 2.170 0.565 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.704 6.669 -0.116 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.257 5.227 0.760 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.320 7.367 2.043 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.846 5.707 2.676 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.596 6.154 2.080 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.433 8.541 0.899 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.846 7.232 -0.494 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.014 5.877 -0.373 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.177 8.671 -0.050 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.859 7.882 -1.860 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.492 9.687 -0.411 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.259 7.850 -2.720 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.332 9.536 -2.121 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.733 9.217 -4.999 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.337 10.038 -5.712 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.563 8.655 1.609 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.483 6.540 -0.535 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.183 7.358 0.334 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.014 4.460 2.654 0.00 0.00 H+0 HETATM 209 H UNK 0 1.472 6.445 1.155 0.00 0.00 H+0 HETATM 210 H UNK 0 2.408 3.845 2.594 0.00 0.00 H+0 HETATM 211 H UNK 0 3.803 5.741 0.895 0.00 0.00 H+0 HETATM 212 H UNK 0 4.039 6.335 2.535 0.00 0.00 H+0 HETATM 213 H UNK 0 4.579 4.660 2.104 0.00 0.00 H+0 HETATM 214 H UNK 0 1.483 5.091 4.077 0.00 0.00 H+0 HETATM 215 H UNK 0 1.061 2.770 -0.737 0.00 0.00 H+0 HETATM 216 H UNK 0 3.368 2.078 0.351 0.00 0.00 H+0 HETATM 217 H UNK 0 4.906 3.908 -0.112 0.00 0.00 H+0 HETATM 218 H UNK 0 5.133 2.551 -1.184 0.00 0.00 H+0 HETATM 219 H UNK 0 4.266 3.632 -3.116 0.00 0.00 H+0 HETATM 220 H UNK 0 3.665 5.056 -2.121 0.00 0.00 H+0 HETATM 221 H UNK 0 6.531 4.098 -2.307 0.00 0.00 H+0 HETATM 222 H UNK 0 5.814 5.490 -3.249 0.00 0.00 H+0 HETATM 223 H UNK 0 6.800 5.438 -0.590 0.00 0.00 H+0 HETATM 224 H UNK 0 6.022 6.749 -1.390 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 112 113 CONECT 3 2 4 114 115 CONECT 4 3 5 116 117 CONECT 5 4 6 118 119 CONECT 6 5 7 120 121 CONECT 7 6 8 122 123 CONECT 8 7 9 124 125 CONECT 9 8 10 126 127 CONECT 10 9 11 128 129 CONECT 11 10 12 130 131 CONECT 12 11 13 132 133 CONECT 13 12 14 134 135 CONECT 14 13 15 108 136 CONECT 15 14 16 137 138 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 139 CONECT 19 18 20 23 140 CONECT 20 19 21 22 141 CONECT 21 20 142 143 144 CONECT 22 20 145 CONECT 23 19 24 25 CONECT 24 23 CONECT 25 23 26 146 CONECT 26 25 27 28 147 CONECT 27 26 148 149 150 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 151 CONECT 31 30 32 40 152 CONECT 32 31 33 153 154 CONECT 33 32 34 39 CONECT 34 33 35 155 CONECT 35 34 36 156 CONECT 36 35 37 38 CONECT 37 36 157 CONECT 38 36 39 158 CONECT 39 38 33 159 CONECT 40 31 41 42 CONECT 41 40 CONECT 42 40 43 160 CONECT 43 42 44 47 161 CONECT 44 43 45 46 162 CONECT 45 44 163 164 165 CONECT 46 44 166 167 168 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 54 CONECT 50 49 51 169 170 CONECT 51 50 52 53 171 CONECT 52 51 172 CONECT 53 51 54 173 174 CONECT 54 53 55 49 175 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 176 CONECT 58 57 59 62 177 CONECT 59 58 60 61 178 CONECT 60 59 179 180 181 CONECT 61 59 182 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 65 183 CONECT 65 64 66 69 184 CONECT 66 65 67 68 185 CONECT 67 66 186 187 188 CONECT 68 66 189 CONECT 69 65 70 71 CONECT 70 69 CONECT 71 69 72 76 CONECT 72 71 73 190 191 CONECT 73 72 74 192 193 CONECT 74 73 75 76 194 CONECT 75 74 195 CONECT 76 74 77 71 196 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 197 CONECT 80 79 81 87 198 CONECT 81 80 82 83 199 CONECT 82 81 200 CONECT 83 81 84 201 202 CONECT 84 83 85 86 CONECT 85 84 203 204 CONECT 86 84 CONECT 87 80 88 89 CONECT 88 87 CONECT 89 87 90 205 CONECT 90 89 91 206 207 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 208 CONECT 94 93 95 98 209 CONECT 95 94 96 97 210 CONECT 96 95 211 212 213 CONECT 97 95 214 CONECT 98 94 99 100 CONECT 99 98 CONECT 100 98 101 215 CONECT 101 100 102 106 216 CONECT 102 101 103 217 218 CONECT 103 102 104 219 220 CONECT 104 103 105 221 222 CONECT 105 104 223 224 CONECT 106 101 107 108 CONECT 107 106 CONECT 108 106 14 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 2 CONECT 114 3 CONECT 115 3 CONECT 116 4 CONECT 117 4 CONECT 118 5 CONECT 119 5 CONECT 120 6 CONECT 121 6 CONECT 122 7 CONECT 123 7 CONECT 124 8 CONECT 125 8 CONECT 126 9 CONECT 127 9 CONECT 128 10 CONECT 129 10 CONECT 130 11 CONECT 131 11 CONECT 132 12 CONECT 133 12 CONECT 134 13 CONECT 135 13 CONECT 136 14 CONECT 137 15 CONECT 138 15 CONECT 139 18 CONECT 140 19 CONECT 141 20 CONECT 142 21 CONECT 143 21 CONECT 144 21 CONECT 145 22 CONECT 146 25 CONECT 147 26 CONECT 148 27 CONECT 149 27 CONECT 150 27 CONECT 151 30 CONECT 152 31 CONECT 153 32 CONECT 154 32 CONECT 155 34 CONECT 156 35 CONECT 157 37 CONECT 158 38 CONECT 159 39 CONECT 160 42 CONECT 161 43 CONECT 162 44 CONECT 163 45 CONECT 164 45 CONECT 165 45 CONECT 166 46 CONECT 167 46 CONECT 168 46 CONECT 169 50 CONECT 170 50 CONECT 171 51 CONECT 172 52 CONECT 173 53 CONECT 174 53 CONECT 175 54 CONECT 176 57 CONECT 177 58 CONECT 178 59 CONECT 179 60 CONECT 180 60 CONECT 181 60 CONECT 182 61 CONECT 183 64 CONECT 184 65 CONECT 185 66 CONECT 186 67 CONECT 187 67 CONECT 188 67 CONECT 189 68 CONECT 190 72 CONECT 191 72 CONECT 192 73 CONECT 193 73 CONECT 194 74 CONECT 195 75 CONECT 196 76 CONECT 197 79 CONECT 198 80 CONECT 199 81 CONECT 200 82 CONECT 201 83 CONECT 202 83 CONECT 203 85 CONECT 204 85 CONECT 205 89 CONECT 206 90 CONECT 207 90 CONECT 208 93 CONECT 209 94 CONECT 210 95 CONECT 211 96 CONECT 212 96 CONECT 213 96 CONECT 214 97 CONECT 215 100 CONECT 216 101 CONECT 217 102 CONECT 218 102 CONECT 219 103 CONECT 220 103 CONECT 221 104 CONECT 222 104 CONECT 223 105 CONECT 224 105 MASTER 0 0 0 0 0 0 0 0 224 0 454 0 END SMILES for NP0003546 (FR901469)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003546 (FR901469)InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38+,39-,40-,41-,44+,45-,46-,47-,48-,49+,50-,54+,55-,56+,57-,58-,59-,60+/m1/s1 3D Structure for NP0003546 (FR901469) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H116N14O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1533.7840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1532.83378 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-[(3R,6R,9R,11S,15S,18R,21R,24R,28R,31R,34S,40R,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,34-tris[(1R)-1-hydroxyethyl]-24-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-(propan-2-yl)-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecaazatricyclo[41.3.0.0^{9,13}]hexatetracontan-40-yl]-3-hydroxypropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-[(3R,6R,9R,11S,15S,18R,21R,24R,28R,31R,34S,40R,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,34-tris[(1R)-1-hydroxyethyl]-24-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecaazatricyclo[41.3.0.0^{9,13}]hexatetracontan-40-yl]-3-hydroxypropanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(C(C)C)C(=O)N2CC(O)CC2C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)N2CCC(O)C2C(=O)NC(C(O)CC(N)=O)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCCN)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LTLDDYQPSWDOBJ-UHFFFAOYSA-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 | NPA003047 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 7988406 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9812655 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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