Showing NP-Card for Cyanopeptolin 1138 (NP0007348)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:10:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanopeptolin 1138 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanopeptolin 1138 is found in Planktothrix and Planktothrix agardhii. Cyanopeptolin 1138 was first documented in 2007 (PMID: 17921284). Based on a literature review very few articles have been published on Cyanopeptolin 1138. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007348 (Cyanopeptolin 1138)
Mrv1652307012119513D
155159 0 0 0 0 999 V2000
0.1559 -6.4315 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -5.1787 1.7869 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5329 -4.6993 0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7159 -5.8081 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -3.4929 -0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2390 -3.7786 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4047 -4.2437 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1744 -4.4741 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 -5.6085 -2.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0805 -3.3195 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 -1.5186 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -2.3916 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4403 0.1994 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8934 0.6813 0.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5335 8.7097 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 9.1441 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 10.0368 3.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 8.7031 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 7.8068 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 2.6435 1.2978 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7820 1.8183 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 1.5243 2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 1.2208 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6020 0.8717 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -0.0833 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8695 -0.0477 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7973 1.3967 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1921 1.8562 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 3.2233 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4901 3.6693 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 2.7928 2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3061 3.2559 3.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0196 1.4428 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6387 1.0110 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -1.2952 -1.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3674 10.3420 4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 9.0371 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1651 1.4785 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0689 0.8230 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 2.0121 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 0.5044 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 2.2031 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7712 3.8830 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4524 4.7085 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 3.3149 4.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 0.7460 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 -0.0349 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2565 -3.2383 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
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79 5 1 0 0 0 0
16 11 1 0 0 0 0
32 26 1 0 0 0 0
46 40 1 0 0 0 0
63 57 1 0 0 0 0
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M END
3D MOL for NP0007348 (Cyanopeptolin 1138)
RDKit 3D
155159 0 0 0 0 0 0 0 0999 V2000
0.1559 -6.4315 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -5.1787 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -4.6993 0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7159 -5.8081 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -3.4929 -0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2390 -3.7786 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -3.3470 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 -4.2437 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 -2.0479 -0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8215 -2.1461 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1744 -4.4741 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 -5.6085 -2.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2367 -5.6273 -2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8263 -4.4707 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 -3.3195 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 -1.5186 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -2.3916 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8934 0.6813 0.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2304 1.2208 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.3751 -0.0833 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -0.9021 -1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 -0.0477 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1921 1.8562 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 3.2233 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007348 (Cyanopeptolin 1138)
Mrv1652307012119513D
155159 0 0 0 0 999 V2000
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3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
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7 8 2 0 0 0 0
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15 16 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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29 34 1 0 0 0 0
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51 52 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
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62 63 2 0 0 0 0
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67 74 1 0 0 0 0
74 75 1 0 0 0 0
50 76 1 0 0 0 0
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76 78 1 0 0 0 0
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79 5 1 0 0 0 0
16 11 1 0 0 0 0
32 26 1 0 0 0 0
46 40 1 0 0 0 0
63 57 1 0 0 0 0
1 81 1 0 0 0 0
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2 85 1 0 0 0 0
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18102 1 0 0 0 0
21103 1 6 0 0 0
22104 1 6 0 0 0
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23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
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25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
29113 1 1 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
31116 1 0 0 0 0
31117 1 0 0 0 0
32118 1 1 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
37121 1 1 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
41126 1 0 0 0 0
42127 1 0 0 0 0
44128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 0 0 0 0
50132 1 6 0 0 0
51133 1 0 0 0 0
54134 1 1 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 0 0 0 0
61141 1 0 0 0 0
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63143 1 0 0 0 0
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73148 1 0 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
75151 1 0 0 0 0
76152 1 1 0 0 0
77153 1 0 0 0 0
77154 1 0 0 0 0
77155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007348
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)/t31-,32-,33-,39+,40+,41+,42-,43+,44-,45-,46+,47-/m1/s1
> <INCHI_KEY>
IPSPUQFSLMOERD-UHFFFAOYSA-N
> <FORMULA>
C55H75N7O17S
> <MOLECULAR_WEIGHT>
1138.3
> <EXACT_MASS>
1137.494015157
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
118.14751965741817
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-{[(1S)-1-{[(2R,5R,8R,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}-2-methoxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
3.27640578633333
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.200562690609202
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.767757410504779
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002363814
> <JCHEM_POLAR_SURFACE_AREA>
345.94
> <JCHEM_REFRACTIVITY>
286.61870000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(2R,5R,8R,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}-2-methoxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007348 (Cyanopeptolin 1138)
RDKit 3D
155159 0 0 0 0 0 0 0 0999 V2000
0.1559 -6.4315 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -5.1787 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7159 -5.8081 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -3.4929 -0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6236 7.8292 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 8.7097 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 9.1441 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 10.0368 3.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 8.7031 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 7.8068 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7820 1.8183 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1921 1.8562 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 3.2233 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4901 3.6693 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 2.7928 2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3061 3.2559 3.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0196 1.4428 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6387 1.0110 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9330 -2.2387 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -2.0200 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5017 -3.5006 -0.6407 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8559 -5.4383 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -6.3213 -2.6473 S 0 0 2 0 0 6 0 0 0 0 0 0
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5.2999 -7.7148 -3.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0141 -4.2757 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3485 -4.5336 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -0.0289 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1974 -0.1712 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
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21103 1 6
22104 1 6
23105 1 0
23106 1 0
23107 1 0
24108 1 0
24109 1 0
25110 1 0
25111 1 0
25112 1 0
29113 1 1
30114 1 0
30115 1 0
31116 1 0
31117 1 0
32118 1 1
33119 1 0
34120 1 0
37121 1 1
38122 1 0
38123 1 0
39124 1 0
39125 1 0
41126 1 0
42127 1 0
44128 1 0
45129 1 0
46130 1 0
47131 1 0
50132 1 6
51133 1 0
54134 1 1
55135 1 0
55136 1 0
56137 1 0
56138 1 0
58139 1 0
59140 1 0
61141 1 0
62142 1 0
63143 1 0
64144 1 0
67145 1 6
68146 1 0
68147 1 0
73148 1 0
75149 1 0
75150 1 0
75151 1 0
76152 1 1
77153 1 0
77154 1 0
77155 1 0
M END
PDB for NP0007348 (Cyanopeptolin 1138)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 0.156 -6.431 2.486 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.390 -5.179 1.787 0.00 0.00 C+0 HETATM 3 C UNK 0 0.533 -4.699 0.714 0.00 0.00 C+0 HETATM 4 C UNK 0 0.716 -5.808 -0.332 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.001 -3.493 -0.062 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.239 -3.779 -0.696 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.547 -3.347 -0.518 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.405 -4.244 -0.085 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.214 -2.048 -0.724 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.821 -2.146 -2.091 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.728 -3.265 -2.285 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.174 -4.474 -2.743 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.875 -5.609 -2.970 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.237 -5.627 -2.750 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.826 -4.471 -2.300 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.080 -3.320 -2.077 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.932 -1.519 0.349 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.902 -2.392 1.550 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.647 -0.342 0.526 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.440 0.199 1.671 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.579 0.420 -0.290 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.893 0.681 0.474 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.740 1.429 1.739 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.502 -0.684 0.871 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.784 -0.487 1.620 0.00 0.00 C+0 HETATM 26 N UNK 0 -5.091 1.624 -0.934 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.861 1.893 -1.518 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.178 1.416 -2.463 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.138 3.068 -0.867 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.980 4.230 -1.434 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.323 4.107 -0.841 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.024 2.791 -1.005 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.671 2.806 -2.247 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.769 3.181 -1.321 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.772 3.942 -0.691 0.00 0.00 C+0 HETATM 36 O UNK 0 0.025 4.652 -1.364 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.585 3.969 0.775 0.00 0.00 C+0 HETATM 38 C UNK 0 0.328 5.010 1.292 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.131 6.404 0.959 0.00 0.00 C+0 HETATM 40 C UNK 0 0.851 7.392 1.542 0.00 0.00 C+0 HETATM 41 C UNK 0 0.624 7.829 2.814 0.00 0.00 C+0 HETATM 42 C UNK 0 1.534 8.710 3.369 0.00 0.00 C+0 HETATM 43 C UNK 0 2.627 9.144 2.694 0.00 0.00 C+0 HETATM 44 O UNK 0 3.545 10.037 3.271 0.00 0.00 O+0 HETATM 45 C UNK 0 2.863 8.703 1.395 0.00 0.00 C+0 HETATM 46 C UNK 0 1.935 7.807 0.833 0.00 0.00 C+0 HETATM 47 N UNK 0 -0.295 2.644 1.298 0.00 0.00 N+0 HETATM 48 C UNK 0 0.782 1.818 1.024 0.00 0.00 C+0 HETATM 49 O UNK 0 1.515 1.524 2.068 0.00 0.00 O+0 HETATM 50 C UNK 0 1.230 1.221 -0.251 0.00 0.00 C+0 HETATM 51 N UNK 0 2.602 0.872 -0.186 0.00 0.00 N+0 HETATM 52 C UNK 0 3.375 -0.083 -0.843 0.00 0.00 C+0 HETATM 53 O UNK 0 2.934 -0.902 -1.642 0.00 0.00 O+0 HETATM 54 C UNK 0 4.870 -0.048 -0.499 0.00 0.00 C+0 HETATM 55 C UNK 0 5.362 1.107 -1.367 0.00 0.00 C+0 HETATM 56 C UNK 0 6.797 1.397 -1.222 0.00 0.00 C+0 HETATM 57 C UNK 0 7.192 1.856 0.131 0.00 0.00 C+0 HETATM 58 C UNK 0 7.123 3.223 0.438 0.00 0.00 C+0 HETATM 59 C UNK 0 7.490 3.669 1.673 0.00 0.00 C+0 HETATM 60 C UNK 0 7.933 2.793 2.639 0.00 0.00 C+0 HETATM 61 O UNK 0 8.306 3.256 3.901 0.00 0.00 O+0 HETATM 62 C UNK 0 8.020 1.443 2.389 0.00 0.00 C+0 HETATM 63 C UNK 0 7.639 1.011 1.117 0.00 0.00 C+0 HETATM 64 N UNK 0 5.414 -1.295 -1.054 0.00 0.00 N+0 HETATM 65 C UNK 0 5.933 -2.239 -0.101 0.00 0.00 C+0 HETATM 66 O UNK 0 5.915 -2.020 1.133 0.00 0.00 O+0 HETATM 67 C UNK 0 6.502 -3.501 -0.641 0.00 0.00 C+0 HETATM 68 C UNK 0 5.360 -4.241 -1.347 0.00 0.00 C+0 HETATM 69 O UNK 0 5.856 -5.438 -1.872 0.00 0.00 O+0 HETATM 70 S UNK 0 4.671 -6.321 -2.647 0.00 0.00 S+0 HETATM 71 O UNK 0 4.030 -5.418 -3.656 0.00 0.00 O+0 HETATM 72 O UNK 0 3.589 -6.753 -1.689 0.00 0.00 O+0 HETATM 73 O UNK 0 5.300 -7.715 -3.323 0.00 0.00 O+0 HETATM 74 O UNK 0 7.014 -4.276 0.401 0.00 0.00 O+0 HETATM 75 C UNK 0 8.348 -4.534 0.183 0.00 0.00 C+0 HETATM 76 C UNK 0 0.377 -0.029 -0.563 0.00 0.00 C+0 HETATM 77 C UNK 0 0.197 -0.171 -2.035 0.00 0.00 C+0 HETATM 78 O UNK 0 0.633 -1.076 0.224 0.00 0.00 O+0 HETATM 79 C UNK 0 0.166 -2.239 0.667 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.198 -2.311 1.910 0.00 0.00 O+0 HETATM 81 H UNK 0 0.069 -7.302 1.838 0.00 0.00 H+0 HETATM 82 H UNK 0 1.147 -6.246 2.910 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.531 -6.579 3.356 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.473 -4.420 2.591 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.395 -5.443 1.422 0.00 0.00 H+0 HETATM 86 H UNK 0 1.543 -4.437 1.062 0.00 0.00 H+0 HETATM 87 H UNK 0 1.454 -6.558 0.029 0.00 0.00 H+0 HETATM 88 H UNK 0 1.060 -5.365 -1.281 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.214 -6.350 -0.508 0.00 0.00 H+0 HETATM 90 H UNK 0 0.789 -3.415 -0.898 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.135 -4.524 -1.492 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.338 -1.323 -0.879 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.240 -1.165 -2.436 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.949 -2.295 -2.767 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.090 -4.501 -2.935 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.349 -6.498 -3.327 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.787 -6.536 -2.935 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.891 -4.478 -2.126 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.583 -2.467 -1.733 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.909 -2.872 1.659 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.132 -1.824 2.484 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.665 -3.187 1.509 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.003 -0.318 -1.052 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.668 1.054 -0.237 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.768 0.803 2.678 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.654 2.086 1.861 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.869 2.083 1.840 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.728 -1.186 -0.095 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.795 -1.304 1.434 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.803 -1.039 2.582 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.995 0.587 1.708 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.649 -0.908 1.016 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.229 3.020 0.219 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.027 4.074 -2.539 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.552 5.202 -1.148 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.268 4.407 0.228 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.978 4.880 -1.315 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.782 2.792 -0.244 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.154 3.671 -2.290 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.506 2.651 -2.197 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.616 4.273 1.165 0.00 0.00 H+0 HETATM 122 H UNK 0 0.293 4.949 2.418 0.00 0.00 H+0 HETATM 123 H UNK 0 1.401 4.855 1.060 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.154 6.622 -0.124 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.110 6.646 1.411 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.247 7.506 3.388 0.00 0.00 H+0 HETATM 127 H UNK 0 1.344 9.061 4.397 0.00 0.00 H+0 HETATM 128 H UNK 0 3.367 10.342 4.208 0.00 0.00 H+0 HETATM 129 H UNK 0 3.717 9.037 0.861 0.00 0.00 H+0 HETATM 130 H UNK 0 2.097 7.451 -0.169 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.010 2.249 2.001 0.00 0.00 H+0 HETATM 132 H UNK 0 1.108 1.858 -1.165 0.00 0.00 H+0 HETATM 133 H UNK 0 3.165 1.478 0.526 0.00 0.00 H+0 HETATM 134 H UNK 0 4.959 0.066 0.551 0.00 0.00 H+0 HETATM 135 H UNK 0 5.069 0.823 -2.416 0.00 0.00 H+0 HETATM 136 H UNK 0 4.728 2.012 -1.167 0.00 0.00 H+0 HETATM 137 H UNK 0 7.408 0.504 -1.486 0.00 0.00 H+0 HETATM 138 H UNK 0 7.073 2.203 -1.940 0.00 0.00 H+0 HETATM 139 H UNK 0 6.771 3.883 -0.334 0.00 0.00 H+0 HETATM 140 H UNK 0 7.452 4.708 1.955 0.00 0.00 H+0 HETATM 141 H UNK 0 7.619 3.315 4.621 0.00 0.00 H+0 HETATM 142 H UNK 0 8.360 0.746 3.123 0.00 0.00 H+0 HETATM 143 H UNK 0 7.696 -0.035 0.866 0.00 0.00 H+0 HETATM 144 H UNK 0 5.415 -1.462 -2.063 0.00 0.00 H+0 HETATM 145 H UNK 0 7.256 -3.238 -1.399 0.00 0.00 H+0 HETATM 146 H UNK 0 4.609 -4.440 -0.583 0.00 0.00 H+0 HETATM 147 H UNK 0 4.949 -3.578 -2.112 0.00 0.00 H+0 HETATM 148 H UNK 0 6.107 -7.992 -2.810 0.00 0.00 H+0 HETATM 149 H UNK 0 8.706 -5.138 1.058 0.00 0.00 H+0 HETATM 150 H UNK 0 8.999 -3.661 0.114 0.00 0.00 H+0 HETATM 151 H UNK 0 8.426 -5.145 -0.746 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.671 0.374 -0.233 0.00 0.00 H+0 HETATM 153 H UNK 0 0.931 0.540 -2.532 0.00 0.00 H+0 HETATM 154 H UNK 0 0.376 -1.153 -2.465 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.785 0.263 -2.355 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 79 90 CONECT 6 5 7 91 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 92 CONECT 10 9 11 93 94 CONECT 11 10 12 16 CONECT 12 11 13 95 CONECT 13 12 14 96 CONECT 14 13 15 97 CONECT 15 14 16 98 CONECT 16 15 11 99 CONECT 17 9 18 19 CONECT 18 17 100 101 102 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 26 103 CONECT 22 21 23 24 104 CONECT 23 22 105 106 107 CONECT 24 22 25 108 109 CONECT 25 24 110 111 112 CONECT 26 21 27 32 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 113 CONECT 30 29 31 114 115 CONECT 31 30 32 116 117 CONECT 32 31 33 26 118 CONECT 33 32 119 CONECT 34 29 35 120 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 47 121 CONECT 38 37 39 122 123 CONECT 39 38 40 124 125 CONECT 40 39 41 46 CONECT 41 40 42 126 CONECT 42 41 43 127 CONECT 43 42 44 45 CONECT 44 43 128 CONECT 45 43 46 129 CONECT 46 45 40 130 CONECT 47 37 48 131 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 76 132 CONECT 51 50 52 133 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 64 134 CONECT 55 54 56 135 136 CONECT 56 55 57 137 138 CONECT 57 56 58 63 CONECT 58 57 59 139 CONECT 59 58 60 140 CONECT 60 59 61 62 CONECT 61 60 141 CONECT 62 60 63 142 CONECT 63 62 57 143 CONECT 64 54 65 144 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 74 145 CONECT 68 67 69 146 147 CONECT 69 68 70 CONECT 70 69 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 148 CONECT 74 67 75 CONECT 75 74 149 150 151 CONECT 76 50 77 78 152 CONECT 77 76 153 154 155 CONECT 78 76 79 CONECT 79 78 80 5 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 12 CONECT 96 13 CONECT 97 14 CONECT 98 15 CONECT 99 16 CONECT 100 18 CONECT 101 18 CONECT 102 18 CONECT 103 21 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 24 CONECT 110 25 CONECT 111 25 CONECT 112 25 CONECT 113 29 CONECT 114 30 CONECT 115 30 CONECT 116 31 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 37 CONECT 122 38 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 41 CONECT 127 42 CONECT 128 44 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 50 CONECT 133 51 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 58 CONECT 140 59 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 67 CONECT 146 68 CONECT 147 68 CONECT 148 73 CONECT 149 75 CONECT 150 75 CONECT 151 75 CONECT 152 76 CONECT 153 77 CONECT 154 77 CONECT 155 77 MASTER 0 0 0 0 0 0 0 0 155 0 318 0 END SMILES for NP0007348 (Cyanopeptolin 1138)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0007348 (Cyanopeptolin 1138)InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)/t31-,32-,33-,39+,40+,41+,42-,43+,44-,45-,46+,47-/m1/s1 3D Structure for NP0007348 (Cyanopeptolin 1138) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H75N7O17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1138.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1137.49402 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-{[(1S)-1-{[(2R,5R,8R,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}-2-methoxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(1S)-1-{[(2R,5R,8R,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-(4-hydroxyphenyl)propyl]carbamoyl}-2-methoxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CCC3=CC=C(O)C=C3)NC(=O)C(COS(O)(=O)=O)OC)C(C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IPSPUQFSLMOERD-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 | NPA027404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 85238480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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