Showing NP-Card for A-40926 A (NP0017902)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:32:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-40926 A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Antibiotic A-40926 A1 is also known as parvodicin C3. A-40926 A is found in Actinomadura. Based on a literature review very few articles have been published on Antibiotic A-40926 A1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017902 (A-40926 A)
Mrv1652307042107383D
207219 0 0 0 0 999 V2000
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81181 1 0 0 0 0
82182 1 0 0 0 0
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86184 1 0 0 0 0
90185 1 1 0 0 0
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103197 1 0 0 0 0
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109200 1 0 0 0 0
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114202 1 6 0 0 0
117203 1 0 0 0 0
118204 1 1 0 0 0
119205 1 0 0 0 0
120206 1 6 0 0 0
121207 1 0 0 0 0
M END
3D MOL for NP0017902 (A-40926 A)
RDKit 3D
207219 0 0 0 0 0 0 0 0999 V2000
0.4909 0.3125 -7.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3724 8.6893 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1671 1.2898 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2012 5.1901 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 3.5478 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
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120206 1 6
121207 1 0
M END
3D SDF for NP0017902 (A-40926 A)
Mrv1652307042107383D
207219 0 0 0 0 999 V2000
0.4909 0.3125 -7.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 -0.0104 -8.9959 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6107 -0.8306 -8.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4317 -0.1132 -7.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5974 -1.0071 -7.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4791 -0.3713 -6.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6573 -1.2120 -5.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2766 -2.5401 -5.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5350 -3.3901 -4.9189 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0853 -4.7040 -4.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3979 -4.6381 -3.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 -3.7126 -2.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4781 -5.7384 -2.6791 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 -5.5471 -1.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8530 -4.4772 -1.3348 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7041 -3.8325 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 -2.8673 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -3.1739 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -2.2437 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0017902
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4Cl)[C@@]([H])(O[H])[C@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C6=C8[H])=C7[H])C([H])([H])C6=C([H])C([H])=C(OC2=C([H])C5=C3[H])C([H])=C6[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C2[C@]([H])(N([H])C4=O)C(=O)O[H])[C@]([H])(N([H])C(=O)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@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H86Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-55(98)87-64-67(101)69(103)72(80(113)114)121-81(64)120-71-52-26-37-27-53(71)117-49-21-16-36(24-44(49)83)65(99)63-78(110)91-62(79(111)112)42-28-38(94)29-51(118-82-70(104)68(102)66(100)54(32-93)119-82)56(42)41-23-34(14-19-46(41)95)59(75(107)92-63)88-76(108)60(37)89-77(109)61-43-30-40(31-48(97)57(43)84)116-50-25-35(15-20-47(50)96)58(85-2)74(106)86-45(73(105)90-61)22-33-12-17-39(115-52)18-13-33/h12-21,23-31,45,54,58-70,72,81-82,85,93-97,99-104H,3-11,22,32H2,1-2H3,(H,86,106)(H,87,98)(H,88,108)(H,89,109)(H,90,105)(H,91,110)(H,92,107)(H,111,112)(H,113,114)/t45-,54-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,72+,81-,82+/m1/s1
> <INCHI_KEY>
KFFFTRROFFANLL-PKPPEPSOSA-N
> <FORMULA>
C82H86Cl2N8O29
> <MOLECULAR_WEIGHT>
1718.52
> <EXACT_MASS>
1716.4877742
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
207
> <JCHEM_AVERAGE_POLARIZABILITY>
170.86753934807354
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.17
> <JCHEM_LOGP>
0.5216551047466308
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.151509003028119
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.358580636020998
> <JCHEM_PKA_STRONGEST_BASIC>
7.603514072833539
> <JCHEM_POLAR_SURFACE_AREA>
577.4700000000003
> <JCHEM_REFRACTIVITY>
416.63579999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017902 (A-40926 A)
RDKit 3D
207219 0 0 0 0 0 0 0 0999 V2000
0.4909 0.3125 -7.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 -0.0104 -8.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -0.8306 -8.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -0.1132 -7.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 -1.0071 -7.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -0.3713 -6.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6573 -1.2120 -5.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 -2.5401 -5.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5350 -3.3901 -4.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0853 -4.7040 -4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3979 -4.6381 -3.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 -3.7126 -2.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8520 -5.5471 -1.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.7041 -3.8325 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5693 3.9165 0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2668 4.3778 1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2568 6.0041 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 4.8919 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 7.1654 3.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2668 8.7508 5.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 9.4142 5.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 10.5607 6.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 8.9694 4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 7.8694 3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 7.4610 2.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3724 8.6893 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 8.8507 1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 9.6063 1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 6.5387 2.8078 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 5.6194 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7640 0.6221 -6.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0528 -3.6752 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0768 0.2458 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0575 0.9447 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1671 1.2898 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 4.0587 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 5.1901 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 3.5478 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 5.5405 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017902 (A-40926 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 0.491 0.313 -7.838 0.00 0.00 C+0 HETATM 2 C UNK 0 1.414 -0.010 -8.996 0.00 0.00 C+0 HETATM 3 C UNK 0 2.611 -0.831 -8.554 0.00 0.00 C+0 HETATM 4 C UNK 0 3.432 -0.113 -7.520 0.00 0.00 C+0 HETATM 5 C UNK 0 4.597 -1.007 -7.156 0.00 0.00 C+0 HETATM 6 C UNK 0 5.479 -0.371 -6.119 0.00 0.00 C+0 HETATM 7 C UNK 0 6.657 -1.212 -5.778 0.00 0.00 C+0 HETATM 8 C UNK 0 6.277 -2.540 -5.197 0.00 0.00 C+0 HETATM 9 C UNK 0 7.535 -3.390 -4.919 0.00 0.00 C+0 HETATM 10 C UNK 0 7.085 -4.704 -4.353 0.00 0.00 C+0 HETATM 11 C UNK 0 6.398 -4.638 -3.060 0.00 0.00 C+0 HETATM 12 O UNK 0 6.542 -3.713 -2.277 0.00 0.00 O+0 HETATM 13 N UNK 0 5.478 -5.738 -2.679 0.00 0.00 N+0 HETATM 14 C UNK 0 4.852 -5.547 -1.337 0.00 0.00 C+0 HETATM 15 C UNK 0 3.853 -4.477 -1.335 0.00 0.00 C+0 HETATM 16 O UNK 0 3.704 -3.833 -0.043 0.00 0.00 O+0 HETATM 17 C UNK 0 2.675 -2.867 -0.102 0.00 0.00 C+0 HETATM 18 C UNK 0 1.427 -3.174 0.425 0.00 0.00 C+0 HETATM 19 C UNK 0 0.401 -2.244 0.358 0.00 0.00 C+0 HETATM 20 C UNK 0 0.604 -0.993 -0.252 0.00 0.00 C+0 HETATM 21 C UNK 0 1.868 -0.689 -0.788 0.00 0.00 C+0 HETATM 22 C UNK 0 2.855 -1.639 -0.675 0.00 0.00 C+0 HETATM 23 O UNK 0 4.260 -1.419 -1.128 0.00 0.00 O+0 HETATM 24 C UNK 0 4.753 -0.126 -0.591 0.00 0.00 C+0 HETATM 25 C UNK 0 4.482 0.928 -1.423 0.00 0.00 C+0 HETATM 26 C UNK 0 4.813 2.269 -1.053 0.00 0.00 C+0 HETATM 27 C UNK 0 5.412 2.493 0.163 0.00 0.00 C+0 HETATM 28 C UNK 0 5.682 1.396 0.951 0.00 0.00 C+0 HETATM 29 C UNK 0 5.345 0.046 0.561 0.00 0.00 C+0 HETATM 30 Cl UNK 0 5.934 -1.153 1.803 0.00 0.00 Cl+0 HETATM 31 C UNK 0 5.569 3.917 0.703 0.00 0.00 C+0 HETATM 32 O UNK 0 5.941 4.823 -0.243 0.00 0.00 O+0 HETATM 33 C UNK 0 4.267 4.378 1.378 0.00 0.00 C+0 HETATM 34 N UNK 0 3.189 4.536 0.480 0.00 0.00 N+0 HETATM 35 C UNK 0 2.143 3.739 0.046 0.00 0.00 C+0 HETATM 36 O UNK 0 1.993 3.596 -1.237 0.00 0.00 O+0 HETATM 37 C UNK 0 1.090 2.976 0.838 0.00 0.00 C+0 HETATM 38 N UNK 0 0.182 2.535 -0.249 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.180 1.357 -0.779 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.209 1.392 -2.124 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.557 0.009 -0.344 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.372 0.179 0.821 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.200 -0.851 1.416 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.983 -0.987 2.684 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.191 -1.692 0.721 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.801 -2.700 1.627 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.723 -3.693 1.414 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.788 -3.593 2.184 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.856 -4.879 0.541 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.207 -6.048 1.342 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.699 -5.844 1.397 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.962 -6.222 0.311 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.595 -5.772 0.233 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.019 -5.002 1.176 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.751 -4.653 2.265 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.103 -5.074 2.381 0.00 0.00 C+0 HETATM 57 O UNK 0 1.367 -4.490 1.000 0.00 0.00 O+0 HETATM 58 N UNK 0 -6.253 -5.160 0.318 0.00 0.00 N+0 HETATM 59 C UNK 0 -6.898 -6.035 -0.579 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.592 -6.977 -0.047 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.861 -5.987 -2.039 0.00 0.00 C+0 HETATM 62 N UNK 0 -5.641 -6.676 -2.525 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.690 -8.071 -2.164 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.008 -4.670 -2.717 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.067 -4.837 -4.143 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.051 -3.813 -5.025 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.970 -2.527 -4.492 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.953 -1.481 -5.404 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.911 -2.343 -3.123 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.938 -3.384 -2.234 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.779 -0.928 -2.773 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.972 -0.643 -1.586 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.505 0.391 -0.848 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.921 0.783 0.342 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.453 1.824 1.090 0.00 0.00 O+0 HETATM 76 C UNK 0 -4.800 0.087 0.727 0.00 0.00 C+0 HETATM 77 Cl UNK 0 -4.086 0.610 2.255 0.00 0.00 Cl+0 HETATM 78 C UNK 0 -4.255 -0.973 -0.035 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.850 -1.345 -1.234 0.00 0.00 C+0 HETATM 80 C UNK 0 0.389 4.039 1.674 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.922 4.267 1.225 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.645 5.369 1.658 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.065 6.231 2.537 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.845 7.303 2.905 0.00 0.00 O+0 HETATM 85 C UNK 0 0.257 6.004 3.006 0.00 0.00 C+0 HETATM 86 C UNK 0 0.980 4.892 2.573 0.00 0.00 C+0 HETATM 87 C UNK 0 0.733 7.165 3.823 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.080 7.609 4.862 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.234 6.907 5.161 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.202 7.226 6.094 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.462 7.174 5.443 0.00 0.00 O+0 HETATM 92 C UNK 0 -3.781 5.812 5.329 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.695 5.547 4.151 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.983 4.182 4.129 0.00 0.00 O+0 HETATM 95 C UNK 0 -4.487 5.447 6.633 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.682 4.087 6.744 0.00 0.00 O+0 HETATM 97 C UNK 0 -3.609 5.993 7.737 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.037 7.213 8.198 0.00 0.00 O+0 HETATM 99 C UNK 0 -2.192 6.198 7.221 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.404 6.667 8.240 0.00 0.00 O+0 HETATM 101 C UNK 0 0.267 8.751 5.599 0.00 0.00 C+0 HETATM 102 C UNK 0 1.419 9.414 5.274 0.00 0.00 C+0 HETATM 103 O UNK 0 1.750 10.561 6.018 0.00 0.00 O+0 HETATM 104 C UNK 0 2.213 8.969 4.254 0.00 0.00 C+0 HETATM 105 C UNK 0 1.911 7.869 3.519 0.00 0.00 C+0 HETATM 106 C UNK 0 2.843 7.461 2.438 0.00 0.00 C+0 HETATM 107 C UNK 0 3.372 8.689 1.738 0.00 0.00 C+0 HETATM 108 O UNK 0 4.547 8.851 1.519 0.00 0.00 O+0 HETATM 109 O UNK 0 2.376 9.606 1.376 0.00 0.00 O+0 HETATM 110 N UNK 0 3.845 6.539 2.808 0.00 0.00 N+0 HETATM 111 C UNK 0 4.622 5.619 2.100 0.00 0.00 C+0 HETATM 112 O UNK 0 5.923 5.869 2.039 0.00 0.00 O+0 HETATM 113 O UNK 0 2.553 -4.892 -1.664 0.00 0.00 O+0 HETATM 114 C UNK 0 2.574 -6.028 -2.460 0.00 0.00 C+0 HETATM 115 C UNK 0 1.244 -6.146 -3.136 0.00 0.00 C+0 HETATM 116 O UNK 0 0.407 -5.238 -3.055 0.00 0.00 O+0 HETATM 117 O UNK 0 0.903 -7.279 -3.877 0.00 0.00 O+0 HETATM 118 C UNK 0 2.927 -7.167 -1.566 0.00 0.00 C+0 HETATM 119 O UNK 0 2.896 -8.354 -2.268 0.00 0.00 O+0 HETATM 120 C UNK 0 4.312 -6.901 -0.999 0.00 0.00 C+0 HETATM 121 O UNK 0 4.242 -7.115 0.372 0.00 0.00 O+0 HETATM 122 H UNK 0 0.299 -0.577 -7.231 0.00 0.00 H+0 HETATM 123 H UNK 0 0.909 1.161 -7.252 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.465 0.659 -8.266 0.00 0.00 H+0 HETATM 125 H UNK 0 0.808 -0.589 -9.738 0.00 0.00 H+0 HETATM 126 H UNK 0 1.725 0.939 -9.473 0.00 0.00 H+0 HETATM 127 H UNK 0 2.222 -1.773 -8.159 0.00 0.00 H+0 HETATM 128 H UNK 0 3.233 -0.976 -9.479 0.00 0.00 H+0 HETATM 129 H UNK 0 3.725 0.883 -7.886 0.00 0.00 H+0 HETATM 130 H UNK 0 2.807 0.047 -6.623 0.00 0.00 H+0 HETATM 131 H UNK 0 5.216 -1.242 -8.041 0.00 0.00 H+0 HETATM 132 H UNK 0 4.179 -1.948 -6.724 0.00 0.00 H+0 HETATM 133 H UNK 0 4.898 -0.170 -5.168 0.00 0.00 H+0 HETATM 134 H UNK 0 5.764 0.622 -6.524 0.00 0.00 H+0 HETATM 135 H UNK 0 7.250 -0.639 -5.003 0.00 0.00 H+0 HETATM 136 H UNK 0 7.370 -1.325 -6.629 0.00 0.00 H+0 HETATM 137 H UNK 0 5.798 -2.392 -4.218 0.00 0.00 H+0 HETATM 138 H UNK 0 5.625 -3.066 -5.912 0.00 0.00 H+0 HETATM 139 H UNK 0 7.967 -3.605 -5.920 0.00 0.00 H+0 HETATM 140 H UNK 0 8.253 -2.831 -4.315 0.00 0.00 H+0 HETATM 141 H UNK 0 6.419 -5.152 -5.158 0.00 0.00 H+0 HETATM 142 H UNK 0 7.982 -5.367 -4.328 0.00 0.00 H+0 HETATM 143 H UNK 0 5.311 -6.539 -3.229 0.00 0.00 H+0 HETATM 144 H UNK 0 5.665 -5.248 -0.678 0.00 0.00 H+0 HETATM 145 H UNK 0 4.053 -3.675 -2.047 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.565 -2.515 0.876 0.00 0.00 H+0 HETATM 147 H UNK 0 2.077 0.246 -1.415 0.00 0.00 H+0 HETATM 148 H UNK 0 4.058 0.945 -2.461 0.00 0.00 H+0 HETATM 149 H UNK 0 4.492 2.939 -1.896 0.00 0.00 H+0 HETATM 150 H UNK 0 6.167 1.290 1.956 0.00 0.00 H+0 HETATM 151 H UNK 0 6.297 4.059 1.509 0.00 0.00 H+0 HETATM 152 H UNK 0 5.201 5.190 -0.783 0.00 0.00 H+0 HETATM 153 H UNK 0 4.074 3.548 2.132 0.00 0.00 H+0 HETATM 154 H UNK 0 3.205 5.540 0.011 0.00 0.00 H+0 HETATM 155 H UNK 0 1.416 2.089 1.303 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.221 3.458 -0.691 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.261 -0.342 -1.220 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.348 1.145 1.272 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.553 -2.390 0.120 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.411 -2.575 2.628 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.319 -4.813 -0.415 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.765 -5.949 2.289 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.563 -6.957 0.859 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.166 -6.865 -0.596 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.156 -6.226 -0.691 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.435 -4.075 3.182 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.498 -4.689 3.360 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.901 -4.585 0.988 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.658 -6.684 -2.428 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.648 -6.601 -3.552 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.054 -8.249 -1.143 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.650 -8.508 -2.183 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.263 -8.707 -2.893 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.149 -5.869 -4.532 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.097 -3.962 -6.100 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.976 -1.683 -6.384 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.990 -3.222 -1.104 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.395 0.943 -1.144 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.003 2.090 1.947 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.365 -2.125 -1.899 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.430 3.547 0.556 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.663 5.501 1.275 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.740 7.487 2.572 0.00 0.00 H+0 HETATM 184 H UNK 0 1.991 4.613 3.063 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.069 8.241 6.482 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.870 5.211 5.212 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.601 6.129 4.144 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.146 5.748 3.212 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.821 4.055 3.592 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.435 6.022 6.635 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.514 3.850 7.700 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.585 5.257 8.545 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.737 7.384 9.123 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.810 5.211 6.911 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.487 6.059 9.015 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.380 9.076 6.403 0.00 0.00 H+0 HETATM 197 H UNK 0 1.373 11.431 5.637 0.00 0.00 H+0 HETATM 198 H UNK 0 3.119 9.559 4.045 0.00 0.00 H+0 HETATM 199 H UNK 0 2.192 6.981 1.639 0.00 0.00 H+0 HETATM 200 H UNK 0 2.607 10.345 0.692 0.00 0.00 H+0 HETATM 201 H UNK 0 4.046 6.576 3.866 0.00 0.00 H+0 HETATM 202 H UNK 0 3.270 -5.886 -3.333 0.00 0.00 H+0 HETATM 203 H UNK 0 1.334 -7.444 -4.750 0.00 0.00 H+0 HETATM 204 H UNK 0 2.151 -7.172 -0.756 0.00 0.00 H+0 HETATM 205 H UNK 0 3.343 -9.035 -1.739 0.00 0.00 H+0 HETATM 206 H UNK 0 4.968 -7.710 -1.395 0.00 0.00 H+0 HETATM 207 H UNK 0 4.458 -6.292 0.850 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 127 128 CONECT 4 3 5 129 130 CONECT 5 4 6 131 132 CONECT 6 5 7 133 134 CONECT 7 6 8 135 136 CONECT 8 7 9 137 138 CONECT 9 8 10 139 140 CONECT 10 9 11 141 142 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 143 CONECT 14 13 15 120 144 CONECT 15 14 16 113 145 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 57 CONECT 19 18 20 146 CONECT 20 19 21 41 CONECT 21 20 22 147 CONECT 22 21 23 17 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 148 CONECT 26 25 27 149 CONECT 27 26 28 31 CONECT 28 27 29 150 CONECT 29 28 30 24 CONECT 30 29 CONECT 31 27 32 33 151 CONECT 32 31 152 CONECT 33 31 34 111 153 CONECT 34 33 35 154 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 80 155 CONECT 38 37 39 156 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 20 157 CONECT 42 41 43 158 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 78 159 CONECT 46 45 47 160 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 58 161 CONECT 50 49 51 162 163 CONECT 51 50 52 56 CONECT 52 51 53 164 CONECT 53 52 54 165 CONECT 54 53 55 57 CONECT 55 54 56 166 CONECT 56 55 51 167 CONECT 57 54 18 CONECT 58 49 59 168 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 64 169 CONECT 62 61 63 170 CONECT 63 62 171 172 173 CONECT 64 61 65 70 CONECT 65 64 66 174 CONECT 66 65 67 175 CONECT 67 66 68 69 CONECT 68 67 176 CONECT 69 67 70 71 CONECT 70 69 64 177 CONECT 71 69 72 CONECT 72 71 73 79 CONECT 73 72 74 178 CONECT 74 73 75 76 CONECT 75 74 179 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 45 CONECT 79 78 72 180 CONECT 80 37 81 86 CONECT 81 80 82 181 CONECT 82 81 83 182 CONECT 83 82 84 85 CONECT 84 83 183 CONECT 85 83 86 87 CONECT 86 85 80 184 CONECT 87 85 88 105 CONECT 88 87 89 101 CONECT 89 88 90 CONECT 90 89 91 99 185 CONECT 91 90 92 CONECT 92 91 93 95 186 CONECT 93 92 94 187 188 CONECT 94 93 189 CONECT 95 92 96 97 190 CONECT 96 95 191 CONECT 97 95 98 99 192 CONECT 98 97 193 CONECT 99 97 100 90 194 CONECT 100 99 195 CONECT 101 88 102 196 CONECT 102 101 103 104 CONECT 103 102 197 CONECT 104 102 105 198 CONECT 105 104 106 87 CONECT 106 105 107 110 199 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 200 CONECT 110 106 111 201 CONECT 111 110 112 33 CONECT 112 111 CONECT 113 15 114 CONECT 114 113 115 118 202 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 203 CONECT 118 114 119 120 204 CONECT 119 118 205 CONECT 120 118 121 14 206 CONECT 121 120 207 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 2 CONECT 127 3 CONECT 128 3 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 5 CONECT 133 6 CONECT 134 6 CONECT 135 7 CONECT 136 7 CONECT 137 8 CONECT 138 8 CONECT 139 9 CONECT 140 9 CONECT 141 10 CONECT 142 10 CONECT 143 13 CONECT 144 14 CONECT 145 15 CONECT 146 19 CONECT 147 21 CONECT 148 25 CONECT 149 26 CONECT 150 28 CONECT 151 31 CONECT 152 32 CONECT 153 33 CONECT 154 34 CONECT 155 37 CONECT 156 38 CONECT 157 41 CONECT 158 42 CONECT 159 45 CONECT 160 46 CONECT 161 49 CONECT 162 50 CONECT 163 50 CONECT 164 52 CONECT 165 53 CONECT 166 55 CONECT 167 56 CONECT 168 58 CONECT 169 61 CONECT 170 62 CONECT 171 63 CONECT 172 63 CONECT 173 63 CONECT 174 65 CONECT 175 66 CONECT 176 68 CONECT 177 70 CONECT 178 73 CONECT 179 75 CONECT 180 79 CONECT 181 81 CONECT 182 82 CONECT 183 84 CONECT 184 86 CONECT 185 90 CONECT 186 92 CONECT 187 93 CONECT 188 93 CONECT 189 94 CONECT 190 95 CONECT 191 96 CONECT 192 97 CONECT 193 98 CONECT 194 99 CONECT 195 100 CONECT 196 101 CONECT 197 103 CONECT 198 104 CONECT 199 106 CONECT 200 109 CONECT 201 110 CONECT 202 114 CONECT 203 117 CONECT 204 118 CONECT 205 119 CONECT 206 120 CONECT 207 121 MASTER 0 0 0 0 0 0 0 0 207 0 438 0 END SMILES for NP0017902 (A-40926 A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4Cl)[C@@]([H])(O[H])[C@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C6=C8[H])=C7[H])C([H])([H])C6=C([H])C([H])=C(OC2=C([H])C5=C3[H])C([H])=C6[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C2[C@]([H])(N([H])C4=O)C(=O)O[H])[C@]([H])(N([H])C(=O)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@]1([H])O[H] INCHI for NP0017902 (A-40926 A)InChI=1S/C82H86Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-55(98)87-64-67(101)69(103)72(80(113)114)121-81(64)120-71-52-26-37-27-53(71)117-49-21-16-36(24-44(49)83)65(99)63-78(110)91-62(79(111)112)42-28-38(94)29-51(118-82-70(104)68(102)66(100)54(32-93)119-82)56(42)41-23-34(14-19-46(41)95)59(75(107)92-63)88-76(108)60(37)89-77(109)61-43-30-40(31-48(97)57(43)84)116-50-25-35(15-20-47(50)96)58(85-2)74(106)86-45(73(105)90-61)22-33-12-17-39(115-52)18-13-33/h12-21,23-31,45,54,58-70,72,81-82,85,93-97,99-104H,3-11,22,32H2,1-2H3,(H,86,106)(H,87,98)(H,88,108)(H,89,109)(H,90,105)(H,91,110)(H,92,107)(H,111,112)(H,113,114)/t45-,54-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,72+,81-,82+/m1/s1 3D Structure for NP0017902 (A-40926 A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H86Cl2N8O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1716.48777 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,19R,22R,34S,37R,40R,52S)-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC1=C2OC3=C(Cl)C=C(C=C3)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](CC6=CC=C(OC1=CC4=C2)C=C6)NC(=O)[C@H](NC)C1=CC(OC2=CC(O)=C(Cl)C5=C2)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C(O)C=C1[C@H](NC3=O)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H86Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-55(98)87-64-67(101)69(103)72(80(113)114)121-81(64)120-71-52-26-37-27-53(71)117-49-21-16-36(24-44(49)83)65(99)63-78(110)91-62(79(111)112)42-28-38(94)29-51(118-82-70(104)68(102)66(100)54(32-93)119-82)56(42)41-23-34(14-19-46(41)95)59(75(107)92-63)88-76(108)60(37)89-77(109)61-43-30-40(31-48(97)57(43)84)116-50-25-35(15-20-47(50)96)58(85-2)74(106)86-45(73(105)90-61)22-33-12-17-39(115-52)18-13-33/h12-21,23-31,45,54,58-70,72,81-82,85,93-97,99-104H,3-11,22,32H2,1-2H3,(H,86,106)(H,87,98)(H,88,108)(H,89,109)(H,90,105)(H,91,110)(H,92,107)(H,111,112)(H,113,114)/t45-,54-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,72+,81-,82+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KFFFTRROFFANLL-PKPPEPSOSA-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 | NPA020375 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17299092 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17748712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
