Showing NP-Card for A-40926 PA (NP0017904)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:32:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-40926 PA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-40926 PA is found in Actinomadura. Based on a literature review very few articles have been published on (1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxyundecylidene)amino]oxan-2-yl]oxy}-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017904 (A-40926 PA)
Mrv1652307042107383D
212224 0 0 0 0 999 V2000
7.1469 1.4556 6.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0270 0.2945 5.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8637 0.0239 4.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7124 -1.1499 3.9041 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5228 -1.3749 2.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2987 -2.5323 1.8757 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9542 -3.8316 2.5537 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4679 -4.1523 2.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2667 -5.4784 3.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8678 -5.9680 3.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9124 -5.1319 3.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -4.0329 4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6524 -4.7203 4.8562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3171 -4.5306 4.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0940 -3.1610 4.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 -2.7747 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017904 (A-40926 PA)
RDKit 3D
212224 0 0 0 0 0 0 0 0999 V2000
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117207 1 6
120208 1 0
121209 1 1
122210 1 0
123211 1 1
124212 1 0
M END
3D SDF for NP0017904 (A-40926 PA)
Mrv1652307042107383D
212224 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0017904
> <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])OC(=O)C([H])([H])[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/C84H88Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-57(100)89-66-69(103)71(105)74(82(115)116)124-83(66)123-73-54-27-39-28-55(73)120-51-22-17-38(25-46(51)85)67(101)65-80(112)93-64(81(113)114)44-29-40(96)30-53(121-84-72(106)70(104)68(102)56(122-84)33-117-34(2)95)58(44)43-24-36(15-20-48(43)97)61(77(109)94-65)90-78(110)62(39)91-79(111)63-45-31-42(32-50(99)59(45)86)119-52-26-37(16-21-49(52)98)60(87-3)76(108)88-47(75(107)92-63)23-35-13-18-41(118-54)19-14-35/h13-22,24-32,47,56,60-72,74,83-84,87,96-99,101-106H,4-12,23,33H2,1-3H3,(H,88,108)(H,89,100)(H,90,110)(H,91,111)(H,92,107)(H,93,112)(H,94,109)(H,113,114)(H,115,116)/t47-,56-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,74+,83-,84+/m1/s1
> <INCHI_KEY>
CMVFPHOGXNUXOA-QJUPOUOUSA-N
> <FORMULA>
C84H88Cl2N8O30
> <MOLECULAR_WEIGHT>
1760.55
> <EXACT_MASS>
1758.4983389
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
175.94685063686774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-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-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>
3.41
> <JCHEM_LOGP>
0.9627805149154127
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1515090025501857
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.358580635900155
> <JCHEM_PKA_STRONGEST_BASIC>
7.6035140726851616
> <JCHEM_POLAR_SURFACE_AREA>
583.5400000000002
> <JCHEM_REFRACTIVITY>
425.78729999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-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-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 NP0017904 (A-40926 PA)
RDKit 3D
212224 0 0 0 0 0 0 0 0999 V2000
7.1469 1.4556 6.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017904 (A-40926 PA)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 7.147 1.456 6.181 0.00 0.00 C+0 HETATM 2 C UNK 0 8.027 0.295 5.834 0.00 0.00 C+0 HETATM 3 C UNK 0 7.864 0.024 4.335 0.00 0.00 C+0 HETATM 4 C UNK 0 8.712 -1.150 3.904 0.00 0.00 C+0 HETATM 5 C UNK 0 8.523 -1.375 2.437 0.00 0.00 C+0 HETATM 6 C UNK 0 9.299 -2.532 1.876 0.00 0.00 C+0 HETATM 7 C UNK 0 8.954 -3.832 2.554 0.00 0.00 C+0 HETATM 8 C UNK 0 7.468 -4.152 2.463 0.00 0.00 C+0 HETATM 9 C UNK 0 7.267 -5.478 3.138 0.00 0.00 C+0 HETATM 10 C UNK 0 5.868 -5.968 3.192 0.00 0.00 C+0 HETATM 11 C UNK 0 4.912 -5.132 3.941 0.00 0.00 C+0 HETATM 12 O UNK 0 5.345 -4.033 4.434 0.00 0.00 O+0 HETATM 13 N UNK 0 3.570 -5.530 4.112 0.00 0.00 N+0 HETATM 14 C UNK 0 2.652 -4.720 4.856 0.00 0.00 C+0 HETATM 15 C UNK 0 1.317 -4.531 4.230 0.00 0.00 C+0 HETATM 16 O UNK 0 1.094 -3.161 4.005 0.00 0.00 O+0 HETATM 17 C UNK 0 0.485 -2.775 2.749 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.847 -2.403 2.686 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.364 -2.066 1.468 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.633 -2.085 0.242 0.00 0.00 C+0 HETATM 21 C UNK 0 0.723 -2.476 0.366 0.00 0.00 C+0 HETATM 22 C UNK 0 1.238 -2.788 1.592 0.00 0.00 C+0 HETATM 23 O UNK 0 2.692 -3.120 1.784 0.00 0.00 O+0 HETATM 24 C UNK 0 3.539 -1.957 1.361 0.00 0.00 C+0 HETATM 25 C UNK 0 3.675 -0.858 2.135 0.00 0.00 C+0 HETATM 26 C UNK 0 4.393 0.308 1.736 0.00 0.00 C+0 HETATM 27 C UNK 0 4.973 0.287 0.479 0.00 0.00 C+0 HETATM 28 C UNK 0 4.848 -0.853 -0.287 0.00 0.00 C+0 HETATM 29 C UNK 0 4.113 -2.010 0.164 0.00 0.00 C+0 HETATM 30 Cl UNK 0 4.240 -3.368 -1.060 0.00 0.00 Cl+0 HETATM 31 C UNK 0 5.426 1.623 -0.155 0.00 0.00 C+0 HETATM 32 O UNK 0 6.081 1.645 -1.327 0.00 0.00 O+0 HETATM 33 C UNK 0 4.053 2.312 -0.598 0.00 0.00 C+0 HETATM 34 N UNK 0 3.439 1.477 -1.531 0.00 0.00 N+0 HETATM 35 C UNK 0 2.181 0.774 -1.393 0.00 0.00 C+0 HETATM 36 O UNK 0 2.107 -0.425 -1.688 0.00 0.00 O+0 HETATM 37 C UNK 0 0.972 1.448 -0.917 0.00 0.00 C+0 HETATM 38 N UNK 0 -0.276 0.752 -1.036 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.822 -0.354 -1.608 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.078 -0.296 -2.914 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.244 -1.721 -1.077 0.00 0.00 C+0 HETATM 42 N UNK 0 -2.683 -1.795 -1.293 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.726 -2.646 -1.208 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.188 -2.817 -2.525 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.639 -3.484 -0.472 0.00 0.00 C+0 HETATM 46 N UNK 0 -5.057 -3.222 0.906 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.239 -3.190 1.626 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.715 -4.385 2.072 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.272 -2.231 2.143 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.183 -2.192 3.705 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.702 -2.258 4.082 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.982 -1.100 3.967 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.558 -1.221 3.962 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.906 -2.418 4.068 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.612 -3.550 4.207 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.041 -3.459 4.213 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.441 -2.451 3.978 0.00 0.00 O+0 HETATM 58 N UNK 0 -7.235 -0.873 1.721 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.093 0.233 1.890 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.663 1.247 2.582 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.488 0.477 1.386 0.00 0.00 C+0 HETATM 62 N UNK 0 -10.430 0.703 2.499 0.00 0.00 N+0 HETATM 63 C UNK 0 -10.032 1.901 3.220 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.009 -0.647 0.549 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.124 -1.266 1.097 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.716 -2.412 0.613 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.096 -2.959 -0.521 0.00 0.00 C+0 HETATM 68 O UNK 0 -11.726 -4.115 -0.995 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.989 -2.380 -1.082 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.431 -1.213 -0.579 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.409 -3.079 -2.200 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.096 -3.689 -2.066 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.989 -4.941 -2.640 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.853 -5.708 -2.602 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.727 -6.967 -3.173 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.787 -5.128 -1.926 0.00 0.00 C+0 HETATM 77 Cl UNK 0 -4.272 -6.047 -1.837 0.00 0.00 Cl+0 HETATM 78 C UNK 0 -5.852 -3.882 -1.342 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.017 -3.127 -1.412 0.00 0.00 C+0 HETATM 80 C UNK 0 0.828 2.868 -1.503 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.031 3.630 -0.720 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.253 4.978 -0.994 0.00 0.00 C+0 HETATM 83 C UNK 0 0.403 5.550 -2.060 0.00 0.00 C+0 HETATM 84 O UNK 0 0.132 6.891 -2.256 0.00 0.00 O+0 HETATM 85 C UNK 0 1.263 4.761 -2.832 0.00 0.00 C+0 HETATM 86 C UNK 0 1.486 3.394 -2.568 0.00 0.00 C+0 HETATM 87 C UNK 0 1.976 5.613 -3.824 0.00 0.00 C+0 HETATM 88 C UNK 0 1.213 6.424 -4.684 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.186 6.301 -4.548 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.089 6.881 -5.426 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.836 5.842 -6.035 0.00 0.00 O+0 HETATM 92 C UNK 0 -2.419 6.299 -7.197 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.404 6.383 -8.328 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.861 5.082 -8.515 0.00 0.00 O+0 HETATM 95 C UNK 0 0.104 4.840 -9.472 0.00 0.00 C+0 HETATM 96 C UNK 0 0.696 3.497 -9.702 0.00 0.00 C+0 HETATM 97 O UNK 0 0.495 5.815 -10.176 0.00 0.00 O+0 HETATM 98 C UNK 0 -3.249 7.511 -7.086 0.00 0.00 C+0 HETATM 99 O UNK 0 -4.608 7.204 -6.943 0.00 0.00 O+0 HETATM 100 C UNK 0 -2.852 8.445 -6.019 0.00 0.00 C+0 HETATM 101 O UNK 0 -2.124 9.562 -6.522 0.00 0.00 O+0 HETATM 102 C UNK 0 -2.036 7.894 -4.864 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.319 8.965 -4.325 0.00 0.00 O+0 HETATM 104 C UNK 0 1.786 7.251 -5.588 0.00 0.00 C+0 HETATM 105 C UNK 0 3.124 7.328 -5.700 0.00 0.00 C+0 HETATM 106 O UNK 0 3.725 8.187 -6.649 0.00 0.00 O+0 HETATM 107 C UNK 0 3.938 6.543 -4.872 0.00 0.00 C+0 HETATM 108 C UNK 0 3.376 5.695 -3.946 0.00 0.00 C+0 HETATM 109 C UNK 0 4.315 4.848 -3.158 0.00 0.00 C+0 HETATM 110 C UNK 0 5.648 5.463 -3.117 0.00 0.00 C+0 HETATM 111 O UNK 0 6.071 5.947 -1.969 0.00 0.00 O+0 HETATM 112 O UNK 0 6.475 5.556 -4.198 0.00 0.00 O+0 HETATM 113 N UNK 0 3.893 4.673 -1.770 0.00 0.00 N+0 HETATM 114 C UNK 0 4.231 3.742 -0.803 0.00 0.00 C+0 HETATM 115 O UNK 0 4.900 4.294 0.232 0.00 0.00 O+0 HETATM 116 O UNK 0 0.356 -4.952 5.191 0.00 0.00 O+0 HETATM 117 C UNK 0 0.486 -6.343 5.338 0.00 0.00 C+0 HETATM 118 C UNK 0 -0.679 -6.835 6.089 0.00 0.00 C+0 HETATM 119 O UNK 0 -1.627 -6.136 6.522 0.00 0.00 O+0 HETATM 120 O UNK 0 -0.791 -8.219 6.373 0.00 0.00 O+0 HETATM 121 C UNK 0 1.738 -6.612 6.131 0.00 0.00 C+0 HETATM 122 O UNK 0 2.496 -7.629 5.522 0.00 0.00 O+0 HETATM 123 C UNK 0 2.510 -5.350 6.267 0.00 0.00 C+0 HETATM 124 O UNK 0 1.844 -4.468 7.107 0.00 0.00 O+0 HETATM 125 H UNK 0 6.907 2.076 5.275 0.00 0.00 H+0 HETATM 126 H UNK 0 6.168 1.142 6.648 0.00 0.00 H+0 HETATM 127 H UNK 0 7.643 2.160 6.888 0.00 0.00 H+0 HETATM 128 H UNK 0 7.716 -0.594 6.428 0.00 0.00 H+0 HETATM 129 H UNK 0 9.056 0.509 6.098 0.00 0.00 H+0 HETATM 130 H UNK 0 6.778 -0.137 4.181 0.00 0.00 H+0 HETATM 131 H UNK 0 8.130 0.962 3.822 0.00 0.00 H+0 HETATM 132 H UNK 0 9.750 -0.927 4.203 0.00 0.00 H+0 HETATM 133 H UNK 0 8.373 -2.062 4.462 0.00 0.00 H+0 HETATM 134 H UNK 0 7.448 -1.448 2.226 0.00 0.00 H+0 HETATM 135 H UNK 0 8.895 -0.455 1.906 0.00 0.00 H+0 HETATM 136 H UNK 0 10.382 -2.291 2.090 0.00 0.00 H+0 HETATM 137 H UNK 0 9.233 -2.579 0.775 0.00 0.00 H+0 HETATM 138 H UNK 0 9.273 -3.792 3.605 0.00 0.00 H+0 HETATM 139 H UNK 0 9.510 -4.645 2.019 0.00 0.00 H+0 HETATM 140 H UNK 0 6.914 -3.315 2.899 0.00 0.00 H+0 HETATM 141 H UNK 0 7.254 -4.178 1.367 0.00 0.00 H+0 HETATM 142 H UNK 0 7.778 -5.504 4.135 0.00 0.00 H+0 HETATM 143 H UNK 0 7.865 -6.218 2.528 0.00 0.00 H+0 HETATM 144 H UNK 0 5.509 -6.043 2.124 0.00 0.00 H+0 HETATM 145 H UNK 0 5.822 -6.983 3.662 0.00 0.00 H+0 HETATM 146 H UNK 0 3.227 -6.423 3.692 0.00 0.00 H+0 HETATM 147 H UNK 0 3.113 -3.714 5.115 0.00 0.00 H+0 HETATM 148 H UNK 0 1.173 -5.135 3.300 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.414 -1.616 1.417 0.00 0.00 H+0 HETATM 150 H UNK 0 1.394 -2.650 -0.561 0.00 0.00 H+0 HETATM 151 H UNK 0 3.315 -0.674 3.187 0.00 0.00 H+0 HETATM 152 H UNK 0 4.386 1.062 2.570 0.00 0.00 H+0 HETATM 153 H UNK 0 5.252 -1.133 -1.282 0.00 0.00 H+0 HETATM 154 H UNK 0 5.974 2.275 0.523 0.00 0.00 H+0 HETATM 155 H UNK 0 7.006 2.013 -1.308 0.00 0.00 H+0 HETATM 156 H UNK 0 3.512 2.196 0.404 0.00 0.00 H+0 HETATM 157 H UNK 0 3.969 1.327 -2.478 0.00 0.00 H+0 HETATM 158 H UNK 0 1.098 1.614 0.212 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.039 1.377 -0.493 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.862 -2.410 -1.930 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.984 -0.766 -1.636 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.988 -4.448 -0.423 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.160 -3.040 1.441 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.293 -2.593 1.976 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.748 -1.353 4.041 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.814 -3.019 4.024 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.225 0.009 3.904 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.138 -0.187 3.885 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.232 -4.617 4.339 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.393 -4.501 4.373 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.342 -0.599 1.154 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.543 1.485 0.927 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.355 1.018 2.022 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.437 2.566 2.583 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.431 1.573 4.095 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.957 2.388 3.606 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.634 -0.874 2.011 0.00 0.00 H+0 HETATM 178 H UNK 0 -12.573 -2.846 1.075 0.00 0.00 H+0 HETATM 179 H UNK 0 -12.534 -4.460 -0.527 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.616 -0.666 -1.185 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.826 -5.416 -3.180 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.517 -7.350 -3.655 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.030 -2.044 -1.054 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.559 3.186 0.145 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.938 5.549 -0.371 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.496 7.381 -1.670 0.00 0.00 H+0 HETATM 187 H UNK 0 2.118 2.763 -3.275 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.540 7.402 -6.254 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.125 5.459 -7.503 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.655 7.152 -8.238 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.998 6.629 -9.256 0.00 0.00 H+0 HETATM 192 H UNK 0 1.765 3.666 -10.000 0.00 0.00 H+0 HETATM 193 H UNK 0 0.662 2.874 -8.807 0.00 0.00 H+0 HETATM 194 H UNK 0 0.192 2.951 -10.526 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.115 8.091 -8.066 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.073 7.393 -7.818 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.769 8.926 -5.569 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.326 9.218 -7.008 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.712 7.429 -4.094 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.681 9.839 -4.659 0.00 0.00 H+0 HETATM 201 H UNK 0 1.205 7.870 -6.239 0.00 0.00 H+0 HETATM 202 H UNK 0 3.931 9.128 -6.359 0.00 0.00 H+0 HETATM 203 H UNK 0 4.983 6.698 -5.044 0.00 0.00 H+0 HETATM 204 H UNK 0 4.441 3.846 -3.601 0.00 0.00 H+0 HETATM 205 H UNK 0 6.586 4.840 -4.907 0.00 0.00 H+0 HETATM 206 H UNK 0 3.180 5.439 -1.482 0.00 0.00 H+0 HETATM 207 H UNK 0 0.484 -6.860 4.353 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.684 -8.819 5.555 0.00 0.00 H+0 HETATM 209 H UNK 0 1.488 -6.966 7.160 0.00 0.00 H+0 HETATM 210 H UNK 0 2.005 -8.484 5.733 0.00 0.00 H+0 HETATM 211 H UNK 0 3.520 -5.486 6.712 0.00 0.00 H+0 HETATM 212 H UNK 0 1.033 -4.917 7.429 0.00 0.00 H+0 CONECT 1 2 125 126 127 CONECT 2 1 3 128 129 CONECT 3 2 4 130 131 CONECT 4 3 5 132 133 CONECT 5 4 6 134 135 CONECT 6 5 7 136 137 CONECT 7 6 8 138 139 CONECT 8 7 9 140 141 CONECT 9 8 10 142 143 CONECT 10 9 11 144 145 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 146 CONECT 14 13 15 123 147 CONECT 15 14 16 116 148 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 57 CONECT 19 18 20 149 CONECT 20 19 21 41 CONECT 21 20 22 150 CONECT 22 21 23 17 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 151 CONECT 26 25 27 152 CONECT 27 26 28 31 CONECT 28 27 29 153 CONECT 29 28 30 24 CONECT 30 29 CONECT 31 27 32 33 154 CONECT 32 31 155 CONECT 33 31 34 114 156 CONECT 34 33 35 157 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 80 158 CONECT 38 37 39 159 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 20 160 CONECT 42 41 43 161 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 78 162 CONECT 46 45 47 163 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 58 164 CONECT 50 49 51 165 166 CONECT 51 50 52 56 CONECT 52 51 53 167 CONECT 53 52 54 168 CONECT 54 53 55 57 CONECT 55 54 56 169 CONECT 56 55 51 170 CONECT 57 54 18 CONECT 58 49 59 171 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 64 172 CONECT 62 61 63 173 CONECT 63 62 174 175 176 CONECT 64 61 65 70 CONECT 65 64 66 177 CONECT 66 65 67 178 CONECT 67 66 68 69 CONECT 68 67 179 CONECT 69 67 70 71 CONECT 70 69 64 180 CONECT 71 69 72 CONECT 72 71 73 79 CONECT 73 72 74 181 CONECT 74 73 75 76 CONECT 75 74 182 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 45 CONECT 79 78 72 183 CONECT 80 37 81 86 CONECT 81 80 82 184 CONECT 82 81 83 185 CONECT 83 82 84 85 CONECT 84 83 186 CONECT 85 83 86 87 CONECT 86 85 80 187 CONECT 87 85 88 108 CONECT 88 87 89 104 CONECT 89 88 90 CONECT 90 89 91 102 188 CONECT 91 90 92 CONECT 92 91 93 98 189 CONECT 93 92 94 190 191 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 192 193 194 CONECT 97 95 CONECT 98 92 99 100 195 CONECT 99 98 196 CONECT 100 98 101 102 197 CONECT 101 100 198 CONECT 102 100 103 90 199 CONECT 103 102 200 CONECT 104 88 105 201 CONECT 105 104 106 107 CONECT 106 105 202 CONECT 107 105 108 203 CONECT 108 107 109 87 CONECT 109 108 110 113 204 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 205 CONECT 113 109 114 206 CONECT 114 113 115 33 CONECT 115 114 CONECT 116 15 117 CONECT 117 116 118 121 207 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 208 CONECT 121 117 122 123 209 CONECT 122 121 210 CONECT 123 121 124 14 211 CONECT 124 123 212 CONECT 125 1 CONECT 126 1 CONECT 127 1 CONECT 128 2 CONECT 129 2 CONECT 130 3 CONECT 131 3 CONECT 132 4 CONECT 133 4 CONECT 134 5 CONECT 135 5 CONECT 136 6 CONECT 137 6 CONECT 138 7 CONECT 139 7 CONECT 140 8 CONECT 141 8 CONECT 142 9 CONECT 143 9 CONECT 144 10 CONECT 145 10 CONECT 146 13 CONECT 147 14 CONECT 148 15 CONECT 149 19 CONECT 150 21 CONECT 151 25 CONECT 152 26 CONECT 153 28 CONECT 154 31 CONECT 155 32 CONECT 156 33 CONECT 157 34 CONECT 158 37 CONECT 159 38 CONECT 160 41 CONECT 161 42 CONECT 162 45 CONECT 163 46 CONECT 164 49 CONECT 165 50 CONECT 166 50 CONECT 167 52 CONECT 168 53 CONECT 169 55 CONECT 170 56 CONECT 171 58 CONECT 172 61 CONECT 173 62 CONECT 174 63 CONECT 175 63 CONECT 176 63 CONECT 177 65 CONECT 178 66 CONECT 179 68 CONECT 180 70 CONECT 181 73 CONECT 182 75 CONECT 183 79 CONECT 184 81 CONECT 185 82 CONECT 186 84 CONECT 187 86 CONECT 188 90 CONECT 189 92 CONECT 190 93 CONECT 191 93 CONECT 192 96 CONECT 193 96 CONECT 194 96 CONECT 195 98 CONECT 196 99 CONECT 197 100 CONECT 198 101 CONECT 199 102 CONECT 200 103 CONECT 201 104 CONECT 202 106 CONECT 203 107 CONECT 204 109 CONECT 205 112 CONECT 206 113 CONECT 207 117 CONECT 208 120 CONECT 209 121 CONECT 210 122 CONECT 211 123 CONECT 212 124 MASTER 0 0 0 0 0 0 0 0 212 0 448 0 END SMILES for NP0017904 (A-40926 PA)[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])OC(=O)C([H])([H])[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 NP0017904 (A-40926 PA)InChI=1S/C84H88Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-57(100)89-66-69(103)71(105)74(82(115)116)124-83(66)123-73-54-27-39-28-55(73)120-51-22-17-38(25-46(51)85)67(101)65-80(112)93-64(81(113)114)44-29-40(96)30-53(121-84-72(106)70(104)68(102)56(122-84)33-117-34(2)95)58(44)43-24-36(15-20-48(43)97)61(77(109)94-65)90-78(110)62(39)91-79(111)63-45-31-42(32-50(99)59(45)86)119-52-26-37(16-21-49(52)98)60(87-3)76(108)88-47(75(107)92-63)23-35-13-18-41(118-54)19-14-35/h13-22,24-32,47,56,60-72,74,83-84,87,96-99,101-106H,4-12,23,33H2,1-3H3,(H,88,108)(H,89,100)(H,90,110)(H,91,111)(H,92,107)(H,93,112)(H,94,109)(H,113,114)(H,115,116)/t47-,56-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,74+,83-,84+/m1/s1 3D Structure for NP0017904 (A-40926 PA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H88Cl2N8O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1760.5500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1758.49834 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-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-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)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-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-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](COC(C)=O)[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/C84H88Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-57(100)89-66-69(103)71(105)74(82(115)116)124-83(66)123-73-54-27-39-28-55(73)120-51-22-17-38(25-46(51)85)67(101)65-80(112)93-64(81(113)114)44-29-40(96)30-53(121-84-72(106)70(104)68(102)56(122-84)33-117-34(2)95)58(44)43-24-36(15-20-48(43)97)61(77(109)94-65)90-78(110)62(39)91-79(111)63-45-31-42(32-50(99)59(45)86)119-52-26-37(16-21-49(52)98)60(87-3)76(108)88-47(75(107)92-63)23-35-13-18-41(118-54)19-14-35/h13-22,24-32,47,56,60-72,74,83-84,87,96-99,101-106H,4-12,23,33H2,1-3H3,(H,88,108)(H,89,100)(H,90,110)(H,91,111)(H,92,107)(H,93,112)(H,94,109)(H,113,114)(H,115,116)/t47-,56-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,74+,83-,84+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CMVFPHOGXNUXOA-QJUPOUOUSA-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 | NPA020377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
