NP-MRD: Showing NP-Card for Bromoalterochromide A' (NP0006974)

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Record Information

Version

2.0

Created at

2020-12-09 03:53:31 UTC

Updated at

2021-07-15 16:56:18 UTC

NP-MRD ID

NP0006974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bromoalterochromide A'

Provided By

NPAtlas

Description

(2E,4E,6E,8E)-9-(3-bromo-4-hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]nona-2,4,6,8-tetraenimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Bromoalterochromide A' is found in Pseudoalteromonas maricaloris. Based on a literature review very few articles have been published on (2E,4E,6E,8E)-9-(3-bromo-4-hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]nona-2,4,6,8-tetraenimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

106107  0  0  0  0            999 V2000
   -4.2180    5.2163   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    4.2965   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4287    5.1620    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    3.3594    0.9642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7251    2.4949    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9090    1.5986   -0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.2065   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    1.6192   -2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    0.3950   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3862    1.2911   -0.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5478    0.3911   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5160    0.1463   -1.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872   -0.1514    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.5699    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -1.8760   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -2.7371    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.4401   -1.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4651   -3.1859   -2.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6362   -3.8235   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -3.5251   -4.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -4.6051   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -3.3791   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -3.4620   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -4.5774    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -2.3051   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1074   -2.9215   -0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0860   -3.9684   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.8907   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.3995    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.9338    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -1.6553    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    0.1379    2.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9761   -0.0520    2.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.5532    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.8937    4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.6967    3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.3516    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.5408    2.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -0.1397    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.2784    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1461    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0076    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    0.4267   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    0.3448   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2702    0.8495   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6259    0.7805   -2.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4938    0.2126   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8519    0.1440   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9611   -0.3090   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1779   -1.0912    0.7315 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5849   -0.2266   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.5270    1.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3442    1.7578    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    1.9206    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    1.7308    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.8821    2.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    5.9736   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    5.6417    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    4.5752   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    3.8262   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4232    4.9795    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    6.2459    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872    4.9677    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625    2.8696    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    4.0550    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    3.1889    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.1311   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -0.2131   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    2.0696   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.7647   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -0.5178   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4122    0.6760   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -0.2395    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -1.7083   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -3.9438   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -2.5069   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -3.6560   -4.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -3.1628   -5.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -4.1307    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.8435   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.4246    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.7878   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -3.8955   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -4.9599   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.9185   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.0015    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -2.1236   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.0259    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2798    3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.2140    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -1.1285    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.0804    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.9727    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    0.3119    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -0.7269    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201    0.6115   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -0.4461    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674    0.8778   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6091    1.3070   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0005    1.1986   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5277   -0.2620   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -0.6297    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    2.2525    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.7182    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.8393    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.0647   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 53105  1  0  0  0  0
 53106  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   -4.2180    5.2163   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    4.2965   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4287    5.1620    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    3.3594    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    2.4949    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9090    1.5986   -0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.2065   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    1.6192   -2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0076   -1.8907   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.3995    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119083D          

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M  END
> <DATABASE_ID>
NP0006974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C38H50BrN7O10/c1-20(2)16-27-38(55)56-22(5)33(45-31(50)13-11-9-7-6-8-10-12-23-14-15-28(47)24(39)17-23)37(54)46-32(21(3)4)36(53)43-26(19-30(41)49)34(51)42-25(18-29(40)48)35(52)44-27/h6-15,17,20-22,25-27,32-33,47H,16,18-19H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,52)(H,45,50)(H,46,54)/b8-6+,9-7+,12-10+,13-11+/t22-,25+,26+,27+,32+,33+/m1/s1

> <INCHI_KEY>
AZKKJPHFGXHXKQ-YRLMMGSCSA-N

> <FORMULA>
C38H50BrN7O10

> <MOLECULAR_WEIGHT>
844.761

> <EXACT_MASS>
843.280254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.5301557967023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
0.778558109999997

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.293470885500854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.139917472693154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4621983716124346

> <JCHEM_POLAR_SURFACE_AREA>
278.21

> <JCHEM_REFRACTIVITY>
210.9611

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-12-isopropyl-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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   11.6091    1.3070   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0005    1.1986   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5277   -0.2620   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -0.6297    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    2.2525    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.7182    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.8393    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.0647   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 32 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55  5  1  0
 51 44  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  6
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  6
  6 67  1  0
  9 68  1  6
 10 69  1  0
 10 70  1  0
 12 71  1  0
 12 72  1  0
 14 73  1  0
 17 74  1  6
 18 75  1  0
 18 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  0
 25 80  1  6
 26 81  1  1
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 32 89  1  1
 33 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 45 99  1  0
 46100  1  0
 48101  1  0
 51102  1  0
 52103  1  1
 53104  1  0
 53105  1  0
 53106  1  0
M  END

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      -4.218   5.216  -0.558  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.359   4.297  -0.101  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.429   5.162   0.567  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.842   3.359   0.964  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.725   2.495   0.536  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.909   1.599  -0.543  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.991   1.206  -1.307  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.986   1.619  -2.544  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.178   0.395  -0.995  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.386   1.291  -0.803  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.548   0.391  -0.497  0.00  0.00           C+0
HETATM   12  N   UNK     0      -9.516   0.146  -1.499  0.00  0.00           N+0
HETATM   13  O   UNK     0      -8.687  -0.151   0.622  0.00  0.00           O+0
HETATM   14  N   UNK     0      -6.037  -0.570   0.043  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.599  -1.876  -0.076  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.120  -2.737   0.738  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.602  -2.440  -1.024  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.465  -3.186  -2.076  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.636  -3.824  -3.111  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.926  -3.525  -4.487  0.00  0.00           N+0
HETATM   21  O   UNK     0      -3.695  -4.605  -2.870  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.826  -3.379  -0.265  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.452  -3.462  -0.066  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.959  -4.577   0.230  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.475  -2.305  -0.178  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.107  -2.922  -0.056  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.086  -3.968  -1.153  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.008  -1.891  -0.222  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.853  -1.399   0.881  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.316  -0.934   2.060  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.709  -1.655   3.125  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.436   0.138   2.493  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.976  -0.052   2.475  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.748  -0.553   3.527  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.161  -0.894   4.595  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.182  -0.697   3.462  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.953  -0.352   2.444  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.424  -0.541   2.466  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.079  -0.140   1.400  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.525  -0.278   1.309  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.161   0.146   0.226  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.631   0.008   0.125  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.278   0.427  -0.938  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.705   0.345  -1.152  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.270   0.850  -2.320  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.626   0.781  -2.571  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.494   0.213  -1.688  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.852   0.144  -1.944  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.961  -0.309  -0.494  0.00  0.00           C+0
HETATM   50 Br   UNK     0      15.178  -1.091   0.732  0.00  0.00          Br+0
HETATM   51  C   UNK     0      12.585  -0.227  -0.265  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.765   1.527   1.999  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.344   1.758   0.586  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.059   1.921   2.297  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.257   1.731   1.731  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.120   0.882   2.155  0.00  0.00           O+0
HETATM   57  H   UNK     0      -4.691   5.974  -1.225  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.743   5.642   0.339  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.537   4.575  -1.156  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.755   3.826  -0.994  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.423   4.979   0.097  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.200   6.246   0.391  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.487   4.968   1.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.662   2.870   1.519  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.403   4.055   1.750  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.892   3.189   0.239  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.972   1.131  -0.826  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.452  -0.213  -1.923  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.250   2.070  -0.062  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.595   1.765  -1.802  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.412  -0.518  -2.291  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.412   0.676  -1.442  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.311  -0.240   1.017  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.041  -1.708  -1.600  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.106  -3.944  -1.534  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.188  -2.507  -2.560  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.865  -3.656  -4.912  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.101  -3.163  -5.021  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.417  -4.131   0.222  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.565  -1.843  -1.186  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.053  -3.425   0.909  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.052  -3.788  -1.684  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.770  -3.896  -1.844  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.067  -4.960  -0.677  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.515  -0.919  -0.231  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.691  -2.002   0.639  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.516  -2.124  -1.183  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.878  -1.026   0.662  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.611   0.280   3.662  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.476   0.214   1.607  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.727  -1.129   4.321  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.467   0.080   1.579  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.923  -0.973   3.292  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.555   0.312   0.563  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.120  -0.727   2.109  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.620   0.612  -0.601  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.194  -0.446   0.929  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.667   0.878  -1.722  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.609   1.307  -3.046  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.001   1.199  -3.519  0.00  0.00           H+0
HETATM  101  H   UNK     0      16.528  -0.262  -1.318  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.191  -0.630   0.663  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.105   2.252   2.597  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.784   1.718   0.527  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.542   2.839   0.295  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.720   1.065  -0.154  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4   60                                             
CONECT    3    2   61   62   63                                             
CONECT    4    2    5   64   65                                             
CONECT    5    4    6   55   66                                             
CONECT    6    5    7   67                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   71   72                                                  
CONECT   13   11                                                            
CONECT   14    9   15   73                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   74                                             
CONECT   18   17   19   75   76                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   77   78                                                  
CONECT   21   19                                                            
CONECT   22   17   23   79                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   80                                             
CONECT   26   25   27   28   81                                             
CONECT   27   26   82   83   84                                             
CONECT   28   26   85   86   87                                             
CONECT   29   25   30   88                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   52   89                                             
CONECT   33   32   34   90                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   91                                                  
CONECT   37   36   38   92                                                  
CONECT   38   37   39   93                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   44   98                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   99                                                  
CONECT   46   45   47  100                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  101                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44  102                                                  
CONECT   52   32   53   54  103                                             
CONECT   53   52  104  105  106                                             
CONECT   54   52   55                                                       
CONECT   55   54   56    5                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   48                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  214    0
END

RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   -4.2180    5.2163   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    4.2965   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4287    5.1620    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    3.3594    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    2.4949    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9090    1.5986   -0.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.2065   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    1.6192   -2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    0.3950   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3862    1.2911   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5478    0.3911   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5160    0.1463   -1.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872   -0.1514    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.5699    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -1.8760   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -2.7371    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.4401   -1.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4651   -3.1859   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -3.8235   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -3.5251   -4.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -4.6051   -2.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -3.3791   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -3.4620   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -4.5774    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -2.3051   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1074   -2.9215   -0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0860   -3.9684   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.8907   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.3995    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.9338    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -1.6553    3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    0.1379    2.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9761   -0.0520    2.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.5532    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.8937    4.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.6967    3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.3516    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.5408    2.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -0.1397    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.2784    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1461    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0076    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    0.4267   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051    0.3448   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2702    0.8495   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6259    0.7805   -2.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4938    0.2126   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8519    0.1440   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9611   -0.3090   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1779   -1.0912    0.7315 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5849   -0.2266   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.5270    1.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3442    1.7578    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    1.9206    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    1.7308    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.8821    2.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    5.9736   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    5.6417    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    4.5752   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    3.8262   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4232    4.9795    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    6.2459    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872    4.9677    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625    2.8696    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    4.0550    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    3.1889    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.1311   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -0.2131   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499    2.0696   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.7647   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4122   -0.5178   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4122    0.6760   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -0.2395    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -1.7083   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -3.9438   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877   -2.5069   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -3.6560   -4.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -3.1628   -5.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -4.1307    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.8435   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.4246    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.7878   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -3.8955   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -4.9599   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.9185   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -2.0015    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -2.1236   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.0259    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2798    3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.2140    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -1.1285    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    0.0804    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.9727    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    0.3119    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -0.7269    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201    0.6115   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -0.4461    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674    0.8778   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6091    1.3070   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0005    1.1986   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5277   -0.2620   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -0.6297    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    2.2525    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.7182    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.8393    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.0647   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
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  9 14  1  0
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 53106  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,8E)-9-(3-Bromo-4-hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]nona-2,4,6,8-tetraenimidate	Generator

Chemical Formula

C₃₈H₅₀BrN₇O₁₀

Average Mass

844.7610 Da

Monoisotopic Mass

843.28025 Da

IUPAC Name

(2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

Traditional Name

(2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-12-isopropyl-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C\C=C\C=C\C2=CC(Br)=C(O)C=C2)[C@@H](C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C38H50BrN7O10/c1-20(2)16-27-38(55)56-22(5)33(45-31(50)13-11-9-7-6-8-10-12-23-14-15-28(47)24(39)17-23)37(54)46-32(21(3)4)36(53)43-26(19-30(41)49)34(51)42-25(18-29(40)48)35(52)44-27/h6-15,17,20-22,25-27,32-33,47H,16,18-19H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,52)(H,45,50)(H,46,54)/b8-6+,9-7+,12-10+,13-11+/t22-,25+,26+,27+,32+,33+/m1/s1

InChI Key

AZKKJPHFGXHXKQ-YRLMMGSCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoalteromonas maricaloris	NPAtlas	17390587

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2-halophenol
Styrene
2-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	0.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	278.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	210.96 m³·mol⁻¹	ChemAxon
Polarizability	85.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005881

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17264471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16106670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bromoalterochromide A' (NP0006974)

MOL for NP0006974 (Bromoalterochromide A')

3D MOL for NP0006974 (Bromoalterochromide A')

3D SDF for NP0006974 (Bromoalterochromide A')

3D-SDF for NP0006974 (Bromoalterochromide A')

PDB for NP0006974 (Bromoalterochromide A')

3D PDB for NP0006974 (Bromoalterochromide A')

SMILES for NP0006974 (Bromoalterochromide A')

INCHI for NP0006974 (Bromoalterochromide A')

Structure for NP0006974 (Bromoalterochromide A')

3D Structure for NP0006974 (Bromoalterochromide A')