Showing NP-Card for Citrulassin A (NP0016266)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:17:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:22:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016266 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Citrulassin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Citrulassin A is found in Streptomyces. Based on a literature review very few articles have been published on citrulassin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016266 (Citrulassin A)
Mrv1652307042107143D
230230 0 0 0 0 999 V2000
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108230 1 0 0 0 0
M END
3D MOL for NP0016266 (Citrulassin A)
RDKit 3D
230230 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0016266 (Citrulassin A)
Mrv1652307042107143D
230230 0 0 0 0 999 V2000
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102103 1 0 0 0 0
103104 1 0 0 0 0
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106107 1 0 0 0 0
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108109 1 0 0 0 0
109110 2 0 0 0 0
109 5 1 0 0 0 0
1111 1 0 0 0 0
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6121 1 0 0 0 0
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9123 1 0 0 0 0
10124 1 0 0 0 0
13125 1 6 0 0 0
14126 1 0 0 0 0
14127 1 0 0 0 0
15128 1 6 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
16131 1 0 0 0 0
17132 1 0 0 0 0
17133 1 0 0 0 0
17134 1 0 0 0 0
18135 1 0 0 0 0
21136 1 6 0 0 0
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23139 1 1 0 0 0
24140 1 0 0 0 0
24141 1 0 0 0 0
24142 1 0 0 0 0
25143 1 0 0 0 0
25144 1 0 0 0 0
25145 1 0 0 0 0
26146 1 0 0 0 0
29147 1 0 0 0 0
29148 1 0 0 0 0
30149 1 6 0 0 0
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34151 1 6 0 0 0
35152 1 0 0 0 0
35153 1 0 0 0 0
36154 1 0 0 0 0
36155 1 0 0 0 0
37156 1 0 0 0 0
37157 1 0 0 0 0
38158 1 0 0 0 0
40159 1 0 0 0 0
40160 1 0 0 0 0
44161 1 0 0 0 0
45162 1 6 0 0 0
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48167 1 0 0 0 0
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61182 1 0 0 0 0
61183 1 0 0 0 0
61184 1 0 0 0 0
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91216 1 0 0 0 0
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102223 1 0 0 0 0
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103225 1 0 0 0 0
106226 1 1 0 0 0
107227 1 0 0 0 0
107228 1 0 0 0 0
107229 1 0 0 0 0
108230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016266
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H120N20O21/c1-32(2)21-41-57(97)76-30-54(95)79-42(22-33(3)4)60(100)77-38(13)56(96)75-29-53(94)80-46(26-50(71)91)63(103)85-47(28-52(93)78-43(23-34(5)6)61(101)83-41)64(104)81-40(18-16-20-74-69(73)110)58(98)84-45(25-36(9)10)65(105)89-55(37(11)12)67(107)86-44(24-35(7)8)62(102)88-49(31-90)66(106)82-39(17-14-15-19-70)59(99)87-48(68(108)109)27-51(72)92/h32-49,55,90H,14-31,70H2,1-13H3,(H2,71,91)(H2,72,92)(H,75,96)(H,76,97)(H,77,100)(H,78,93)(H,79,95)(H,80,94)(H,81,104)(H,82,106)(H,83,101)(H,84,98)(H,85,103)(H,86,107)(H,87,99)(H,88,102)(H,89,105)(H,108,109)(H3,73,74,110)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
> <INCHI_KEY>
JYSBHGIINWQTOH-JHTNTUONSA-N
> <FORMULA>
C69H120N20O21
> <MOLECULAR_WEIGHT>
1565.838
> <EXACT_MASS>
1564.893690964
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
162.00355480255172
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(carbamoylamino)-2-{[(2S,5S,11S,14S,20S,23S)-20-(carbamoylmethyl)-14-methyl-2,5,11-tris(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}pentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]-3-carbamoylpropanoic acid
> <JCHEM_LOGP>
-10.099498315110173
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.397799357939606
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3721471913322625
> <JCHEM_PKA_STRONGEST_BASIC>
10.175390825306522
> <JCHEM_POLAR_SURFACE_AREA>
661.35
> <JCHEM_REFRACTIVITY>
389.27500000000026
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(carbamoylamino)-2-{[(2S,5S,11S,14S,20S,23S)-20-(carbamoylmethyl)-14-methyl-2,5,11-tris(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}pentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]-3-carbamoylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016266 (Citrulassin A)
RDKit 3D
230230 0 0 0 0 0 0 0 0999 V2000
-2.2330 -7.3351 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -7.0229 0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1864 5.5818 1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 6.5250 1.1341 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.0538 5.5687 4.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 4.2100 4.8126 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 3.8599 6.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4079 4.7807 6.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 5.8299 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5938 6.1101 -0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.9743 5.5929 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 6.2998 -1.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7850 0.0897 1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 0.4946 0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -0.2286 1.1977 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.3828 0.6322 -0.5064 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1148 -0.8667 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1464 1.1497 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1113 2.6407 -2.7952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5119 3.3700 -4.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 2.8422 -4.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0407 3.1874 -4.4062 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 1.9777 -5.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 1.2997 -3.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 0.1898 -3.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.4001 -4.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -0.5066 -3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1116 7.0791 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7259 7.4683 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 4.9792 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 4.7053 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 5.9498 5.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 6.1693 4.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 3.3906 4.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 2.1953 6.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 1.8593 6.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 6.9105 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1665 4.7098 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 6.2419 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 4.7026 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1431 7.2813 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016266 (Citrulassin A)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 -2.233 -7.335 -0.940 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.307 -7.023 0.502 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.873 -8.273 1.201 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.099 -6.606 1.234 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.412 -5.343 0.764 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.420 -4.306 0.828 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.153 -3.827 1.885 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.446 -3.800 1.747 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.694 -3.316 3.201 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.781 -3.211 4.143 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.348 -2.110 4.758 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.594 -2.225 5.084 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.767 -0.800 5.115 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.262 -0.714 6.536 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.201 -1.667 6.921 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.518 -3.121 6.874 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.544 -1.306 8.249 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.801 0.233 4.939 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.690 1.597 4.843 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.641 2.274 5.475 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.733 2.506 4.188 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.895 3.271 5.169 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.607 4.144 6.131 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.501 4.806 6.996 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.396 5.279 5.569 0.00 0.00 C+0 HETATM 26 N UNK 0 -3.328 3.464 3.295 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.754 4.183 2.251 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.954 5.431 2.040 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.819 3.554 1.246 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.641 4.390 -0.002 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.535 5.326 0.008 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.201 5.900 -1.022 0.00 0.00 O+0 HETATM 33 N UNK 0 0.186 5.582 1.232 0.00 0.00 N+0 HETATM 34 C UNK 0 1.370 6.525 1.134 0.00 0.00 C+0 HETATM 35 C UNK 0 1.926 6.722 2.503 0.00 0.00 C+0 HETATM 36 C UNK 0 2.418 5.430 3.092 0.00 0.00 C+0 HETATM 37 C UNK 0 3.054 5.569 4.460 0.00 0.00 C+0 HETATM 38 N UNK 0 3.490 4.210 4.813 0.00 0.00 N+0 HETATM 39 C UNK 0 4.158 3.860 6.004 0.00 0.00 C+0 HETATM 40 N UNK 0 4.563 2.541 6.300 0.00 0.00 N+0 HETATM 41 O UNK 0 4.408 4.781 6.846 0.00 0.00 O+0 HETATM 42 C UNK 0 2.298 5.830 0.248 0.00 0.00 C+0 HETATM 43 O UNK 0 1.826 4.711 -0.246 0.00 0.00 O+0 HETATM 44 N UNK 0 3.594 6.110 -0.187 0.00 0.00 N+0 HETATM 45 C UNK 0 4.139 5.121 -1.132 0.00 0.00 C+0 HETATM 46 C UNK 0 4.974 5.593 -2.181 0.00 0.00 C+0 HETATM 47 C UNK 0 6.255 6.300 -1.951 0.00 0.00 C+0 HETATM 48 C UNK 0 6.792 6.626 -3.366 0.00 0.00 C+0 HETATM 49 C UNK 0 7.343 5.486 -1.301 0.00 0.00 C+0 HETATM 50 C UNK 0 4.527 3.850 -0.380 0.00 0.00 C+0 HETATM 51 O UNK 0 5.276 4.020 0.589 0.00 0.00 O+0 HETATM 52 N UNK 0 4.033 2.637 -0.794 0.00 0.00 N+0 HETATM 53 C UNK 0 3.961 1.298 -0.647 0.00 0.00 C+0 HETATM 54 C UNK 0 3.129 0.615 0.362 0.00 0.00 C+0 HETATM 55 O UNK 0 3.785 0.090 1.302 0.00 0.00 O+0 HETATM 56 N UNK 0 1.730 0.495 0.369 0.00 0.00 N+0 HETATM 57 C UNK 0 0.866 -0.229 1.198 0.00 0.00 C+0 HETATM 58 C UNK 0 0.660 0.361 2.608 0.00 0.00 C+0 HETATM 59 C UNK 0 1.787 0.467 3.523 0.00 0.00 C+0 HETATM 60 C UNK 0 2.447 -0.866 3.853 0.00 0.00 C+0 HETATM 61 C UNK 0 1.202 0.987 4.887 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.561 -0.346 0.707 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.397 0.376 1.321 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.041 -1.117 -0.314 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.333 -1.361 -0.885 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.237 -0.146 -1.060 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.601 0.478 0.091 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.232 -1.977 -2.188 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.036 -2.270 -2.545 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.198 -2.293 -3.118 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.793 -2.861 -4.447 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.028 -4.302 -4.533 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.631 -4.929 -5.834 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.791 -6.449 -5.848 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.318 -6.874 -7.232 0.00 0.00 C+0 HETATM 76 N UNK 0 -2.373 -8.286 -7.457 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.291 -2.019 -5.501 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.154 -1.099 -5.170 0.00 0.00 O+0 HETATM 79 N UNK 0 -2.926 -2.082 -6.857 0.00 0.00 N+0 HETATM 80 C UNK 0 -3.474 -1.153 -7.840 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.517 -0.782 -8.927 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.270 -0.139 -8.442 0.00 0.00 C+0 HETATM 83 N UNK 0 -0.839 1.132 -8.908 0.00 0.00 N+0 HETATM 84 O UNK 0 -0.568 -0.729 -7.597 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.714 -1.675 -8.448 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.152 -2.797 -8.063 0.00 0.00 O+0 HETATM 87 O UNK 0 -5.442 -1.012 -9.429 0.00 0.00 O+0 HETATM 88 C UNK 0 5.383 0.632 -0.506 0.00 0.00 C+0 HETATM 89 C UNK 0 5.115 -0.867 -0.385 0.00 0.00 C+0 HETATM 90 C UNK 0 6.146 1.150 0.654 0.00 0.00 C+0 HETATM 91 N UNK 0 -1.779 3.559 -1.186 0.00 0.00 N+0 HETATM 92 C UNK 0 -1.137 3.374 -2.373 0.00 0.00 C+0 HETATM 93 O UNK 0 -1.710 3.946 -3.401 0.00 0.00 O+0 HETATM 94 C UNK 0 0.111 2.641 -2.795 0.00 0.00 C+0 HETATM 95 C UNK 0 0.512 3.370 -4.103 0.00 0.00 C+0 HETATM 96 C UNK 0 1.705 2.842 -4.738 0.00 0.00 C+0 HETATM 97 N UNK 0 3.041 3.187 -4.406 0.00 0.00 N+0 HETATM 98 O UNK 0 1.638 1.978 -5.699 0.00 0.00 O+0 HETATM 99 N UNK 0 -0.217 1.300 -3.213 0.00 0.00 N+0 HETATM 100 C UNK 0 0.509 0.190 -3.593 0.00 0.00 C+0 HETATM 101 O UNK 0 0.086 -0.400 -4.684 0.00 0.00 O+0 HETATM 102 C UNK 0 1.675 -0.507 -3.046 0.00 0.00 C+0 HETATM 103 N UNK 0 1.707 -1.939 -3.370 0.00 0.00 N+0 HETATM 104 C UNK 0 2.226 -2.999 -2.647 0.00 0.00 C+0 HETATM 105 O UNK 0 3.194 -3.646 -3.237 0.00 0.00 O+0 HETATM 106 C UNK 0 1.892 -3.558 -1.311 0.00 0.00 C+0 HETATM 107 C UNK 0 3.210 -4.211 -0.801 0.00 0.00 C+0 HETATM 108 N UNK 0 0.827 -4.535 -1.389 0.00 0.00 N+0 HETATM 109 C UNK 0 0.310 -5.460 -0.498 0.00 0.00 C+0 HETATM 110 O UNK 0 0.499 -6.714 -0.846 0.00 0.00 O+0 HETATM 111 H UNK 0 -1.653 -8.279 -1.185 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.062 -6.513 -1.634 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.298 -7.683 -1.218 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.155 -6.278 0.611 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.241 -9.163 1.025 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.098 -8.070 2.265 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.844 -8.469 0.657 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.346 -6.556 2.317 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.367 -7.470 1.166 0.00 0.00 H+0 HETATM 120 H UNK 0 0.295 -5.089 1.621 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.592 -3.886 -0.148 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.085 -2.425 3.137 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.990 -4.120 3.582 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.206 -4.174 4.395 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.948 -0.492 4.471 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.105 -0.828 7.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.868 0.329 6.726 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.352 -1.523 6.168 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.158 -3.563 7.864 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.600 -3.297 6.827 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.978 -3.672 6.103 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.221 -0.269 8.183 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.161 -1.589 9.100 0.00 0.00 H+0 HETATM 134 H UNK 0 0.367 -1.956 8.293 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.796 -0.179 4.893 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.010 1.898 3.563 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.323 2.519 5.802 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.137 3.877 4.639 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.238 3.589 6.862 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.921 5.744 7.410 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.087 4.112 7.728 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.726 5.147 6.259 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.481 6.130 6.326 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.457 5.014 5.373 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.959 5.756 4.690 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.370 3.651 3.465 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.871 3.415 1.733 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.329 2.629 0.870 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.596 5.029 -0.012 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.002 5.209 2.143 0.00 0.00 H+0 HETATM 151 H UNK 0 1.082 7.443 0.636 0.00 0.00 H+0 HETATM 152 H UNK 0 1.112 7.079 3.213 0.00 0.00 H+0 HETATM 153 H UNK 0 2.726 7.468 2.557 0.00 0.00 H+0 HETATM 154 H UNK 0 3.191 4.979 2.425 0.00 0.00 H+0 HETATM 155 H UNK 0 1.573 4.705 3.259 0.00 0.00 H+0 HETATM 156 H UNK 0 2.317 5.950 5.182 0.00 0.00 H+0 HETATM 157 H UNK 0 3.992 6.169 4.435 0.00 0.00 H+0 HETATM 158 H UNK 0 3.309 3.391 4.150 0.00 0.00 H+0 HETATM 159 H UNK 0 5.534 2.195 6.084 0.00 0.00 H+0 HETATM 160 H UNK 0 3.906 1.859 6.744 0.00 0.00 H+0 HETATM 161 H UNK 0 4.116 6.910 0.116 0.00 0.00 H+0 HETATM 162 H UNK 0 3.167 4.710 -1.655 0.00 0.00 H+0 HETATM 163 H UNK 0 4.424 6.242 -2.950 0.00 0.00 H+0 HETATM 164 H UNK 0 5.250 4.703 -2.861 0.00 0.00 H+0 HETATM 165 H UNK 0 6.143 7.281 -1.454 0.00 0.00 H+0 HETATM 166 H UNK 0 7.531 5.853 -3.656 0.00 0.00 H+0 HETATM 167 H UNK 0 7.320 7.592 -3.313 0.00 0.00 H+0 HETATM 168 H UNK 0 5.954 6.686 -4.098 0.00 0.00 H+0 HETATM 169 H UNK 0 8.365 5.816 -1.661 0.00 0.00 H+0 HETATM 170 H UNK 0 7.293 4.424 -1.520 0.00 0.00 H+0 HETATM 171 H UNK 0 7.351 5.623 -0.201 0.00 0.00 H+0 HETATM 172 H UNK 0 3.311 2.912 -1.704 0.00 0.00 H+0 HETATM 173 H UNK 0 3.686 0.813 -1.654 0.00 0.00 H+0 HETATM 174 H UNK 0 1.252 1.081 -0.393 0.00 0.00 H+0 HETATM 175 H UNK 0 1.237 -1.230 1.403 0.00 0.00 H+0 HETATM 176 H UNK 0 0.167 1.371 2.483 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.078 -0.351 3.060 0.00 0.00 H+0 HETATM 178 H UNK 0 2.529 1.184 3.232 0.00 0.00 H+0 HETATM 179 H UNK 0 3.561 -0.727 3.888 0.00 0.00 H+0 HETATM 180 H UNK 0 2.255 -1.638 3.098 0.00 0.00 H+0 HETATM 181 H UNK 0 2.170 -1.198 4.860 0.00 0.00 H+0 HETATM 182 H UNK 0 1.563 1.990 5.104 0.00 0.00 H+0 HETATM 183 H UNK 0 0.104 0.997 4.797 0.00 0.00 H+0 HETATM 184 H UNK 0 1.507 0.303 5.697 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.259 -1.674 -0.835 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.902 -1.939 -0.110 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.807 0.598 -1.735 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.143 -0.539 -1.623 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.242 -0.084 0.590 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.200 -2.167 -2.977 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.664 -2.723 -4.426 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.595 -4.878 -3.672 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.146 -4.478 -4.447 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.312 -4.610 -6.669 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.597 -4.734 -6.125 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.824 -6.715 -5.682 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.150 -6.920 -5.105 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.896 -6.301 -7.979 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.256 -6.542 -7.380 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.873 -8.794 -6.666 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.776 -8.516 -8.306 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.244 -2.751 -7.207 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.813 -0.261 -7.223 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.240 -1.677 -9.515 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.967 -0.076 -9.660 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.461 1.940 -9.053 0.00 0.00 H+0 HETATM 207 H UNK 0 0.172 1.256 -9.115 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.579 -0.004 -9.433 0.00 0.00 H+0 HETATM 209 H UNK 0 5.962 0.776 -1.425 0.00 0.00 H+0 HETATM 210 H UNK 0 5.723 -1.429 -1.167 0.00 0.00 H+0 HETATM 211 H UNK 0 4.081 -1.135 -0.621 0.00 0.00 H+0 HETATM 212 H UNK 0 5.508 -1.266 0.571 0.00 0.00 H+0 HETATM 213 H UNK 0 5.549 1.549 1.496 0.00 0.00 H+0 HETATM 214 H UNK 0 6.950 1.870 0.426 0.00 0.00 H+0 HETATM 215 H UNK 0 6.715 0.258 1.097 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.675 2.926 -1.052 0.00 0.00 H+0 HETATM 217 H UNK 0 0.908 2.740 -2.074 0.00 0.00 H+0 HETATM 218 H UNK 0 0.417 4.449 -4.018 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.355 3.073 -4.790 0.00 0.00 H+0 HETATM 220 H UNK 0 3.660 2.462 -4.018 0.00 0.00 H+0 HETATM 221 H UNK 0 3.374 4.144 -4.553 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.289 1.143 -3.261 0.00 0.00 H+0 HETATM 223 H UNK 0 2.569 -0.008 -3.534 0.00 0.00 H+0 HETATM 224 H UNK 0 1.785 -0.470 -1.982 0.00 0.00 H+0 HETATM 225 H UNK 0 1.253 -2.145 -4.318 0.00 0.00 H+0 HETATM 226 H UNK 0 1.712 -2.719 -0.637 0.00 0.00 H+0 HETATM 227 H UNK 0 4.090 -3.754 -1.246 0.00 0.00 H+0 HETATM 228 H UNK 0 3.131 -5.256 -1.165 0.00 0.00 H+0 HETATM 229 H UNK 0 3.218 -4.261 0.306 0.00 0.00 H+0 HETATM 230 H UNK 0 0.355 -4.539 -2.370 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 4 114 CONECT 3 2 115 116 117 CONECT 4 2 5 118 119 CONECT 5 4 6 109 120 CONECT 6 5 7 121 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 122 123 CONECT 10 9 11 124 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 125 CONECT 14 13 15 126 127 CONECT 15 14 16 17 128 CONECT 16 15 129 130 131 CONECT 17 15 132 133 134 CONECT 18 13 19 135 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 26 136 CONECT 22 21 23 137 138 CONECT 23 22 24 25 139 CONECT 24 23 140 141 142 CONECT 25 23 143 144 145 CONECT 26 21 27 146 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 147 148 CONECT 30 29 31 91 149 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 150 CONECT 34 33 35 42 151 CONECT 35 34 36 152 153 CONECT 36 35 37 154 155 CONECT 37 36 38 156 157 CONECT 38 37 39 158 CONECT 39 38 40 41 CONECT 40 39 159 160 CONECT 41 39 CONECT 42 34 43 44 CONECT 43 42 CONECT 44 42 45 161 CONECT 45 44 46 50 162 CONECT 46 45 47 163 164 CONECT 47 46 48 49 165 CONECT 48 47 166 167 168 CONECT 49 47 169 170 171 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 172 CONECT 53 52 54 88 173 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 174 CONECT 57 56 58 62 175 CONECT 58 57 59 176 177 CONECT 59 58 60 61 178 CONECT 60 59 179 180 181 CONECT 61 59 182 183 184 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 185 CONECT 65 64 66 68 186 CONECT 66 65 67 187 188 CONECT 67 66 189 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 190 CONECT 71 70 72 77 191 CONECT 72 71 73 192 193 CONECT 73 72 74 194 195 CONECT 74 73 75 196 197 CONECT 75 74 76 198 199 CONECT 76 75 200 201 CONECT 77 71 78 79 CONECT 78 77 CONECT 79 77 80 202 CONECT 80 79 81 85 203 CONECT 81 80 82 204 205 CONECT 82 81 83 84 CONECT 83 82 206 207 CONECT 84 82 CONECT 85 80 86 87 CONECT 86 85 CONECT 87 85 208 CONECT 88 53 89 90 209 CONECT 89 88 210 211 212 CONECT 90 88 213 214 215 CONECT 91 30 92 216 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 99 217 CONECT 95 94 96 218 219 CONECT 96 95 97 98 CONECT 97 96 220 221 CONECT 98 96 CONECT 99 94 100 222 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 223 224 CONECT 103 102 104 225 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 108 226 CONECT 107 106 227 228 229 CONECT 108 106 109 230 CONECT 109 108 110 5 CONECT 110 109 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 3 CONECT 116 3 CONECT 117 3 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 6 CONECT 122 9 CONECT 123 9 CONECT 124 10 CONECT 125 13 CONECT 126 14 CONECT 127 14 CONECT 128 15 CONECT 129 16 CONECT 130 16 CONECT 131 16 CONECT 132 17 CONECT 133 17 CONECT 134 17 CONECT 135 18 CONECT 136 21 CONECT 137 22 CONECT 138 22 CONECT 139 23 CONECT 140 24 CONECT 141 24 CONECT 142 24 CONECT 143 25 CONECT 144 25 CONECT 145 25 CONECT 146 26 CONECT 147 29 CONECT 148 29 CONECT 149 30 CONECT 150 33 CONECT 151 34 CONECT 152 35 CONECT 153 35 CONECT 154 36 CONECT 155 36 CONECT 156 37 CONECT 157 37 CONECT 158 38 CONECT 159 40 CONECT 160 40 CONECT 161 44 CONECT 162 45 CONECT 163 46 CONECT 164 46 CONECT 165 47 CONECT 166 48 CONECT 167 48 CONECT 168 48 CONECT 169 49 CONECT 170 49 CONECT 171 49 CONECT 172 52 CONECT 173 53 CONECT 174 56 CONECT 175 57 CONECT 176 58 CONECT 177 58 CONECT 178 59 CONECT 179 60 CONECT 180 60 CONECT 181 60 CONECT 182 61 CONECT 183 61 CONECT 184 61 CONECT 185 64 CONECT 186 65 CONECT 187 66 CONECT 188 66 CONECT 189 67 CONECT 190 70 CONECT 191 71 CONECT 192 72 CONECT 193 72 CONECT 194 73 CONECT 195 73 CONECT 196 74 CONECT 197 74 CONECT 198 75 CONECT 199 75 CONECT 200 76 CONECT 201 76 CONECT 202 79 CONECT 203 80 CONECT 204 81 CONECT 205 81 CONECT 206 83 CONECT 207 83 CONECT 208 87 CONECT 209 88 CONECT 210 89 CONECT 211 89 CONECT 212 89 CONECT 213 90 CONECT 214 90 CONECT 215 90 CONECT 216 91 CONECT 217 94 CONECT 218 95 CONECT 219 95 CONECT 220 97 CONECT 221 97 CONECT 222 99 CONECT 223 102 CONECT 224 102 CONECT 225 103 CONECT 226 106 CONECT 227 107 CONECT 228 107 CONECT 229 107 CONECT 230 108 MASTER 0 0 0 0 0 0 0 0 230 0 460 0 END SMILES for NP0016266 (Citrulassin A)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0016266 (Citrulassin A)InChI=1S/C69H120N20O21/c1-32(2)21-41-57(97)76-30-54(95)79-42(22-33(3)4)60(100)77-38(13)56(96)75-29-53(94)80-46(26-50(71)91)63(103)85-47(28-52(93)78-43(23-34(5)6)61(101)83-41)64(104)81-40(18-16-20-74-69(73)110)58(98)84-45(25-36(9)10)65(105)89-55(37(11)12)67(107)86-44(24-35(7)8)62(102)88-49(31-90)66(106)82-39(17-14-15-19-70)59(99)87-48(68(108)109)27-51(72)92/h32-49,55,90H,14-31,70H2,1-13H3,(H2,71,91)(H2,72,92)(H,75,96)(H,76,97)(H,77,100)(H,78,93)(H,79,95)(H,80,94)(H,81,104)(H,82,106)(H,83,101)(H,84,98)(H,85,103)(H,86,107)(H,87,99)(H,88,102)(H,89,105)(H,108,109)(H3,73,74,110)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 3D Structure for NP0016266 (Citrulassin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H120N20O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1565.8380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1564.89369 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(carbamoylamino)-2-{[(2S,5S,11S,14S,20S,23S)-20-(carbamoylmethyl)-14-methyl-2,5,11-tris(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}pentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]-3-carbamoylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-(carbamoylamino)-2-{[(2S,5S,11S,14S,20S,23S)-20-(carbamoylmethyl)-14-methyl-2,5,11-tris(2-methylpropyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}pentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]hexanamido]-3-carbamoylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H120N20O21/c1-32(2)21-41-57(97)76-30-54(95)79-42(22-33(3)4)60(100)77-38(13)56(96)75-29-53(94)80-46(26-50(71)91)63(103)85-47(28-52(93)78-43(23-34(5)6)61(101)83-41)64(104)81-40(18-16-20-74-69(73)110)58(98)84-45(25-36(9)10)65(105)89-55(37(11)12)67(107)86-44(24-35(7)8)62(102)88-49(31-90)66(106)82-39(17-14-15-19-70)59(99)87-48(68(108)109)27-51(72)92/h32-49,55,90H,14-31,70H2,1-13H3,(H2,71,91)(H2,72,92)(H,75,96)(H,76,97)(H,77,100)(H,78,93)(H,79,95)(H,80,94)(H,81,104)(H,82,106)(H,83,101)(H,84,98)(H,85,103)(H,86,107)(H,87,99)(H,88,102)(H,89,105)(H,108,109)(H3,73,74,110)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JYSBHGIINWQTOH-JHTNTUONSA-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 | NPA028409 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 124080860 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
