Showing NP-Card for MC-LW (NP0023005)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023005 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MC-LW | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MC-LW is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. MC-LW is found in Microcystis. MC-LW was first documented in 2011 (PMID: 21436548). Based on a literature review a small amount of articles have been published on MC-LW (PMID: 21473896) (PMID: 21934130) (PMID: 22592994). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023005 (MC-LW)
Mrv1652307042108123D
146149 0 0 0 0 999 V2000
-5.0886 -5.8411 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 -4.8226 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2657 1.6341 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4562 2.6728 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4743 1.1213 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 0.6035 5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4823 0.4151 7.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023005 (MC-LW)
RDKit 3D
146149 0 0 0 0 0 0 0 0999 V2000
-5.0886 -5.8411 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 -4.8226 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3853 1.0399 3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3150 0.7455 5.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4901 0.6408 6.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7096 0.8314 5.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7309 1.1230 4.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
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74146 1 0
M END
3D SDF for NP0023005 (MC-LW)
Mrv1652307042108123D
146149 0 0 0 0 999 V2000
-5.0886 -5.8411 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4562 2.6728 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 2.3767 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6461 2.0500 1.8091 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.7104 1.5404 1.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
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27100 1 0 0 0 0
28101 1 6 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
31104 1 0 0 0 0
32105 1 0 0 0 0
34106 1 0 0 0 0
35107 1 0 0 0 0
36108 1 0 0 0 0
37109 1 0 0 0 0
41110 1 0 0 0 0
42111 1 6 0 0 0
43112 1 0 0 0 0
44113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 1 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 6 0 0 0
68139 1 0 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
74144 1 0 0 0 0
74145 1 0 0 0 0
74146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023005
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
> <INCHI_KEY>
CJIASZBWXIFQMU-LNXRSHCCSA-N
> <FORMULA>
C54H72N8O12
> <MOLECULAR_WEIGHT>
1025.214
> <EXACT_MASS>
1024.52696979
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
110.22447165296927
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[(1H-indol-3-yl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
3.229439655666666
> <ALOGPS_LOGS>
-5.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.050165332959084
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.421107868789109
> <JCHEM_POLAR_SURFACE_AREA>
294.53
> <JCHEM_REFRACTIVITY>
275.8542000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.67e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023005 (MC-LW)
RDKit 3D
146149 0 0 0 0 0 0 0 0999 V2000
-5.0886 -5.8411 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4901 0.6408 6.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3798 2.6483 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
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11 83 1 6
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13 86 1 1
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15 92 1 0
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19 94 1 1
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27100 1 0
28101 1 6
29102 1 0
29103 1 0
31104 1 0
32105 1 0
34106 1 0
35107 1 0
36108 1 0
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41110 1 0
42111 1 6
43112 1 0
44113 1 0
46114 1 0
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47117 1 0
48118 1 6
49119 1 0
49120 1 0
49121 1 0
50122 1 1
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55127 1 0
56128 1 0
57129 1 0
59130 1 0
59131 1 0
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60133 1 1
61134 1 0
61135 1 0
61136 1 0
64137 1 0
65138 1 6
68139 1 0
69140 1 0
69141 1 0
70142 1 0
70143 1 0
74144 1 0
74145 1 0
74146 1 0
M END
PDB for NP0023005 (MC-LW)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 -5.089 -5.841 1.337 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.798 -4.823 0.537 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.499 -3.515 1.124 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.738 -3.507 2.155 0.00 0.00 O+0 HETATM 5 N UNK 0 -5.009 -2.279 0.602 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.418 -2.042 0.305 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.616 -1.540 -1.075 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.051 -1.249 1.385 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.768 -1.920 2.198 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.963 0.122 1.625 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.888 1.188 0.662 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.266 1.634 0.262 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.107 2.182 1.361 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.431 1.273 2.501 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.456 2.673 0.792 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.125 2.377 1.169 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.635 3.497 0.755 0.00 0.00 O+0 HETATM 18 N UNK 0 -5.001 2.441 1.984 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.646 2.050 1.809 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.253 0.709 2.216 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.112 -0.058 2.728 0.00 0.00 O+0 HETATM 22 O UNK 0 -1.989 0.183 2.094 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.020 2.492 0.467 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.428 1.686 -0.692 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.588 2.768 0.668 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.367 3.878 1.351 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.435 2.124 0.304 0.00 0.00 N+0 HETATM 28 C UNK 0 0.125 1.569 -0.881 0.00 0.00 C+0 HETATM 29 C UNK 0 0.483 2.494 -1.982 0.00 0.00 C+0 HETATM 30 C UNK 0 1.419 3.568 -1.736 0.00 0.00 C+0 HETATM 31 C UNK 0 2.786 3.496 -1.882 0.00 0.00 C+0 HETATM 32 N UNK 0 3.323 4.682 -1.528 0.00 0.00 N+0 HETATM 33 C UNK 0 2.317 5.516 -1.157 0.00 0.00 C+0 HETATM 34 C UNK 0 2.273 6.839 -0.735 0.00 0.00 C+0 HETATM 35 C UNK 0 1.090 7.496 -0.439 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.084 6.801 -0.572 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.042 5.494 -0.990 0.00 0.00 C+0 HETATM 38 C UNK 0 1.151 4.836 -1.285 0.00 0.00 C+0 HETATM 39 C UNK 0 1.334 0.757 -0.542 0.00 0.00 C+0 HETATM 40 O UNK 0 1.940 1.271 0.506 0.00 0.00 O+0 HETATM 41 N UNK 0 1.896 -0.365 -1.086 0.00 0.00 N+0 HETATM 42 C UNK 0 2.561 -0.608 -2.348 0.00 0.00 C+0 HETATM 43 C UNK 0 3.964 -0.956 -1.962 0.00 0.00 C+0 HETATM 44 C UNK 0 4.659 -0.546 -0.977 0.00 0.00 C+0 HETATM 45 C UNK 0 6.023 -0.896 -0.605 0.00 0.00 C+0 HETATM 46 C UNK 0 6.863 -1.844 -1.355 0.00 0.00 C+0 HETATM 47 C UNK 0 6.615 -0.363 0.479 0.00 0.00 C+0 HETATM 48 C UNK 0 7.986 -0.709 0.872 0.00 0.00 C+0 HETATM 49 C UNK 0 7.854 -1.528 2.141 0.00 0.00 C+0 HETATM 50 C UNK 0 8.975 0.395 0.935 0.00 0.00 C+0 HETATM 51 C UNK 0 8.710 1.540 1.828 0.00 0.00 C+0 HETATM 52 C UNK 0 8.572 1.233 3.267 0.00 0.00 C+0 HETATM 53 C UNK 0 7.385 1.040 3.932 0.00 0.00 C+0 HETATM 54 C UNK 0 7.315 0.746 5.283 0.00 0.00 C+0 HETATM 55 C UNK 0 8.490 0.641 6.002 0.00 0.00 C+0 HETATM 56 C UNK 0 9.710 0.831 5.364 0.00 0.00 C+0 HETATM 57 C UNK 0 9.731 1.123 4.017 0.00 0.00 C+0 HETATM 58 O UNK 0 9.374 0.767 -0.350 0.00 0.00 O+0 HETATM 59 C UNK 0 10.695 0.420 -0.627 0.00 0.00 C+0 HETATM 60 C UNK 0 1.911 -1.805 -3.005 0.00 0.00 C+0 HETATM 61 C UNK 0 2.869 -2.333 -4.080 0.00 0.00 C+0 HETATM 62 C UNK 0 0.562 -1.621 -3.547 0.00 0.00 C+0 HETATM 63 O UNK 0 0.142 -0.447 -3.708 0.00 0.00 O+0 HETATM 64 N UNK 0 -0.322 -2.662 -3.917 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.784 -3.761 -3.118 0.00 0.00 C+0 HETATM 66 C UNK 0 0.257 -4.677 -2.624 0.00 0.00 C+0 HETATM 67 O UNK 0 1.246 -4.956 -3.366 0.00 0.00 O+0 HETATM 68 O UNK 0 0.277 -5.294 -1.379 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.584 -3.322 -1.905 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.371 -4.483 -1.417 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.812 -4.469 -1.755 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.178 -3.940 -2.825 0.00 0.00 O+0 HETATM 73 N UNK 0 -4.783 -5.040 -0.899 0.00 0.00 N+0 HETATM 74 C UNK 0 -5.815 -5.882 -1.453 0.00 0.00 C+0 HETATM 75 H UNK 0 -5.103 -5.704 2.408 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.320 -6.841 0.938 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.338 -1.515 0.432 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.881 -3.076 0.326 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.756 -2.443 -1.757 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.556 -0.998 -1.164 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.723 -1.050 -1.515 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.933 0.469 2.635 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.402 0.854 -0.293 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.816 0.749 -0.156 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.163 2.422 -0.526 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.651 3.136 1.777 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.498 1.425 2.852 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.377 0.199 2.271 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.821 1.512 3.424 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.743 3.657 1.214 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.262 1.971 1.054 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.319 2.774 -0.306 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.202 2.901 2.954 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.066 2.750 2.542 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.596 -0.367 1.384 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.535 3.513 0.306 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.722 1.635 -1.533 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.438 2.052 -1.056 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.670 0.622 -0.387 0.00 0.00 H+0 HETATM 100 H UNK 0 0.258 1.996 1.179 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.628 0.789 -1.236 0.00 0.00 H+0 HETATM 102 H UNK 0 0.867 1.941 -2.897 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.509 2.893 -2.378 0.00 0.00 H+0 HETATM 104 H UNK 0 3.380 2.648 -2.216 0.00 0.00 H+0 HETATM 105 H UNK 0 4.313 4.990 -1.509 0.00 0.00 H+0 HETATM 106 H UNK 0 3.212 7.385 -0.628 0.00 0.00 H+0 HETATM 107 H UNK 0 1.092 8.552 -0.107 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.040 7.297 -0.345 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.994 4.971 -1.099 0.00 0.00 H+0 HETATM 110 H UNK 0 1.890 -1.264 -0.467 0.00 0.00 H+0 HETATM 111 H UNK 0 2.558 0.259 -2.998 0.00 0.00 H+0 HETATM 112 H UNK 0 4.447 -1.668 -2.643 0.00 0.00 H+0 HETATM 113 H UNK 0 4.159 0.182 -0.316 0.00 0.00 H+0 HETATM 114 H UNK 0 7.137 -2.749 -0.766 0.00 0.00 H+0 HETATM 115 H UNK 0 7.778 -1.380 -1.804 0.00 0.00 H+0 HETATM 116 H UNK 0 6.290 -2.241 -2.220 0.00 0.00 H+0 HETATM 117 H UNK 0 6.027 0.337 1.057 0.00 0.00 H+0 HETATM 118 H UNK 0 8.426 -1.461 0.114 0.00 0.00 H+0 HETATM 119 H UNK 0 7.840 -2.613 1.823 0.00 0.00 H+0 HETATM 120 H UNK 0 6.849 -1.397 2.607 0.00 0.00 H+0 HETATM 121 H UNK 0 8.696 -1.428 2.822 0.00 0.00 H+0 HETATM 122 H UNK 0 9.945 -0.076 1.362 0.00 0.00 H+0 HETATM 123 H UNK 0 9.539 2.316 1.791 0.00 0.00 H+0 HETATM 124 H UNK 0 7.813 2.138 1.558 0.00 0.00 H+0 HETATM 125 H UNK 0 6.474 1.121 3.375 0.00 0.00 H+0 HETATM 126 H UNK 0 6.353 0.604 5.758 0.00 0.00 H+0 HETATM 127 H UNK 0 8.482 0.415 7.043 0.00 0.00 H+0 HETATM 128 H UNK 0 10.608 0.744 5.961 0.00 0.00 H+0 HETATM 129 H UNK 0 10.694 1.271 3.515 0.00 0.00 H+0 HETATM 130 H UNK 0 11.439 0.853 0.030 0.00 0.00 H+0 HETATM 131 H UNK 0 10.917 0.788 -1.650 0.00 0.00 H+0 HETATM 132 H UNK 0 10.766 -0.705 -0.690 0.00 0.00 H+0 HETATM 133 H UNK 0 1.924 -2.581 -2.213 0.00 0.00 H+0 HETATM 134 H UNK 0 3.514 -1.491 -4.387 0.00 0.00 H+0 HETATM 135 H UNK 0 2.333 -2.774 -4.943 0.00 0.00 H+0 HETATM 136 H UNK 0 3.544 -3.123 -3.698 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.702 -2.632 -4.923 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.529 -4.390 -3.701 0.00 0.00 H+0 HETATM 139 H UNK 0 1.017 -4.944 -0.749 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.277 -2.521 -2.292 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.941 -2.885 -1.123 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.932 -5.422 -1.863 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.287 -4.522 -0.312 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.783 -5.946 -2.556 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.849 -5.554 -1.208 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.629 -6.926 -1.097 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 8 78 CONECT 7 6 79 80 81 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 82 CONECT 11 10 12 16 83 CONECT 12 11 13 84 85 CONECT 13 12 14 15 86 CONECT 14 13 87 88 89 CONECT 15 13 90 91 92 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 93 CONECT 19 18 20 23 94 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 95 CONECT 23 19 24 25 96 CONECT 24 23 97 98 99 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 100 CONECT 28 27 29 39 101 CONECT 29 28 30 102 103 CONECT 30 29 31 38 CONECT 31 30 32 104 CONECT 32 31 33 105 CONECT 33 32 34 38 CONECT 34 33 35 106 CONECT 35 34 36 107 CONECT 36 35 37 108 CONECT 37 36 38 109 CONECT 38 37 30 33 CONECT 39 28 40 41 CONECT 40 39 CONECT 41 39 42 110 CONECT 42 41 43 60 111 CONECT 43 42 44 112 CONECT 44 43 45 113 CONECT 45 44 46 47 CONECT 46 45 114 115 116 CONECT 47 45 48 117 CONECT 48 47 49 50 118 CONECT 49 48 119 120 121 CONECT 50 48 51 58 122 CONECT 51 50 52 123 124 CONECT 52 51 53 57 CONECT 53 52 54 125 CONECT 54 53 55 126 CONECT 55 54 56 127 CONECT 56 55 57 128 CONECT 57 56 52 129 CONECT 58 50 59 CONECT 59 58 130 131 132 CONECT 60 42 61 62 133 CONECT 61 60 134 135 136 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 137 CONECT 65 64 66 69 138 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 139 CONECT 69 65 70 140 141 CONECT 70 69 71 142 143 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 144 145 146 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 14 CONECT 90 15 CONECT 91 15 CONECT 92 15 CONECT 93 18 CONECT 94 19 CONECT 95 22 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 24 CONECT 100 27 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 31 CONECT 105 32 CONECT 106 34 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 41 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 51 CONECT 125 53 CONECT 126 54 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 59 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 64 CONECT 138 65 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 74 CONECT 145 74 CONECT 146 74 MASTER 0 0 0 0 0 0 0 0 146 0 298 0 END SMILES for NP0023005 (MC-LW)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0023005 (MC-LW)InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 3D Structure for NP0023005 (MC-LW) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H72N8O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1025.2140 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1024.52697 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(1H-indol-3-yl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CJIASZBWXIFQMU-LNXRSHCCSA-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 | NPA028663 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00022882 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 21395874 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16760564 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 133298 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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