NP-MRD: Showing NP-Card for Reveromycin J (NP0009641)

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Record Information

Version

2.0

Created at

2021-01-05 19:15:03 UTC

Updated at

2021-07-15 17:03:51 UTC

NP-MRD ID

NP0009641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Reveromycin J

Provided By

NPAtlas

Description

Reveromycin J is found in Streptomyces. Based on a literature review very few articles have been published on (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

103104  0  0  0  0            999 V2000
   -7.4358    3.6390    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    4.3693    0.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1764    3.4477   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5647    2.9801    1.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3814    2.1540    1.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2008    0.7826    0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4062    0.3363   -0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7139    0.4601   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.1338   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.2864   -3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709    0.2866   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.7093   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720    0.8347   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    0.5447   -3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8397    1.2734   -1.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.1040   -1.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3187    0.2800   -2.1396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6874   -0.6858   -1.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159   -1.9630   -1.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9953   -1.5656   -2.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0578   -1.1968   -1.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8646   -2.4634   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.6614   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4972    0.2521    0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7363   -0.4697    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.0529    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.1924   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -0.8222    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -0.5166    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -1.3621    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6698   -1.3604    2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -0.8886    0.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7482   -0.9145   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    0.3772    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    1.1980    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886    2.4325    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756    3.2113    2.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676    2.7545    1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.0614   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.1287   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -1.1166   -0.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7818   -1.9775    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -2.3766    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -3.1896    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -3.6682    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -3.5480    3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -4.3598    4.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -4.8331    4.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -4.6685    5.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701    3.8719    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    4.0586    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845    2.5597    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5120    4.1252   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    3.9469    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.4928    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    2.1349    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8743    0.1426    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    0.0426   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.9608   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5525    0.6445   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    1.5247   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.9920   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2164   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    1.0082   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -2.3381   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.6741   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.3631   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.6468   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.5015   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9506   -2.2598   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -3.2596   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -1.5348    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.6710    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    1.1474   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.3755    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    1.4262   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    2.0448   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.0352   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -1.7234    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    0.3620   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490   -2.4239    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -1.6721    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789   -1.6700    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814   -1.0487   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466   -1.7910   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.0449   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    0.7004    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6794    0.9423    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413    2.3164    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.5387   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -2.2684   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -2.0570    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -4.7817    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -3.2372    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9644   -4.9701    6.3992 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
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  7 16  1  0  0  0  0
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  1 50  1  0  0  0  0
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M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -7.4358    3.6390    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    4.3693    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.4477   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.9801    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.1540    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.7826    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.3363   -0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7139    0.4601   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.1338   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.2864   -3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709    0.2866   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120333D          

103104  0  0  0  0            999 V2000
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  1 50  1  0  0  0  0
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 45101  1  0  0  0  0
 46102  1  0  0  0  0
 49103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[C@@]1([H])C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])O[C@]([H])(C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])C(=O)O[H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O11/c1-6-7-8-9-21-37(49-36(46)19-18-34(42)43)23-24-38(48-32(37)16-12-27(3)25-35(44)45)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,6-9,15,20-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b14-10+,16-12+,17-13+,19-18+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1

> <INCHI_KEY>
PAONBRWUYJMPMB-NMLKODNJSA-N

> <FORMULA>
C38H54O11

> <MOLECULAR_WEIGHT>
686.839

> <EXACT_MASS>
686.366612559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.19031099768898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
7.424061763999999

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.158658539849313

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309603173552364

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3358940462027653

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
189.68100000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
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 42 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 49103  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      -7.436   3.639   0.935  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.396   4.369   0.140  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.176   3.448  -0.176  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.565   2.980   1.085  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.381   2.154   1.133  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.201   0.783   0.680  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.406   0.336  -0.712  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.714   0.460  -1.133  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.171   0.134  -2.400  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.334  -0.286  -3.228  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.571   0.287  -2.713  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.458   0.709  -1.840  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.872   0.835  -2.256  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.231   0.545  -3.426  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.840   1.273  -1.373  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.430   1.104  -1.594  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.319   0.280  -2.140  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.687  -0.686  -1.197  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.216  -1.963  -1.878  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.995  -1.566  -2.694  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.058  -1.197  -1.668  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.865  -2.463  -1.421  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.505  -0.661  -0.419  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.497   0.252   0.262  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.736  -0.470   0.588  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.936  -0.053   0.189  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.958   1.192  -0.609  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.131  -0.822   0.550  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.357  -0.517   0.219  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.530  -1.362   0.632  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.670  -1.360   2.016  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.800  -0.889   0.014  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.748  -0.915  -1.506  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.327   0.377   0.545  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.681   1.198   1.347  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.289   2.433   1.821  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.676   3.211   2.583  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.568   2.755   1.425  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.286  -0.061  -0.464  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.651  -1.129  -0.258  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.918  -1.117  -0.785  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.782  -1.978   0.117  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.336  -2.377   1.286  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.061  -3.190   2.219  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.422  -3.668   1.943  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.527  -3.548   3.387  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.191  -4.360   4.371  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.345  -4.833   4.263  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.526  -4.668   5.560  0.00  0.00           O+0
HETATM   50  H   UNK     0      -8.470   3.872   0.554  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.422   4.059   1.980  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.285   2.560   0.933  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.048   5.298   0.605  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.801   4.623  -0.868  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.612   2.686  -0.814  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.512   4.125  -0.769  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.420   3.947   1.710  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.407   2.493   1.705  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.081   2.135   2.273  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.476   2.792   0.723  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.172   0.382   1.050  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.874   0.143   1.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.913   0.043  -3.712  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.209   0.961  -0.835  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.553   0.645  -0.983  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.992   1.525  -2.479  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.007   1.992  -1.082  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.593  -0.216  -3.110  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.511   1.008  -2.451  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.993  -2.338  -2.539  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.079  -2.674  -1.074  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.365  -2.363  -3.332  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.762  -0.647  -3.277  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.735  -0.501  -2.202  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.588  -2.833  -0.423  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.951  -2.260  -1.402  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.632  -3.260  -2.169  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.388  -1.535   0.297  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.074   0.671   1.209  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.719   1.147  -0.389  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.703  -1.375   1.172  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.003   1.426  -0.898  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.495   2.045  -0.055  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.385   1.035  -1.540  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.001  -1.723   1.142  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.553   0.362  -0.368  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.349  -2.424   0.331  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.864  -1.672   2.482  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.579  -1.670   0.273  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.781  -1.049  -1.884  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.147  -1.791  -1.806  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.372   0.045  -1.876  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.347   0.700   0.271  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.679   0.942   1.658  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.341   2.316   1.919  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.006  -1.539  -1.782  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.765  -2.268  -0.191  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.316  -2.057   1.573  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.471  -4.782   1.939  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.076  -3.237   2.736  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.867  -3.349   0.992  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.525  -3.186   3.575  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.964  -4.970   6.399  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   59   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8   16   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   63                                                  
CONECT   12   11   13   64                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   65                                                       
CONECT   16    7   17   66   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   17   19   40   39                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21   72   73                                             
CONECT   21   20   22   23   74                                             
CONECT   22   21   75   76   77                                             
CONECT   23   21   24   39   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26   81                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   82   83   84                                             
CONECT   28   26   29   85                                                  
CONECT   29   28   30   86                                                  
CONECT   30   29   31   32   87                                             
CONECT   31   30   88                                                       
CONECT   32   30   33   34   89                                             
CONECT   33   32   90   91   92                                             
CONECT   34   32   35   93                                                  
CONECT   35   34   36   94                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   95                                                       
CONECT   39   23   18                                                       
CONECT   40   18   41                                                       
CONECT   41   40   42    7   96                                             
CONECT   42   41   43   97                                                  
CONECT   43   42   44   98                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   99  100  101                                             
CONECT   46   44   47  102                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  103                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   38                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   49                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  208    0
END

RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -7.4358    3.6390    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    4.3693    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764    3.4477   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.9801    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.1540    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.7826    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.3363   -0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7139    0.4601   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.1338   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.2864   -3.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709    0.2866   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.7093   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720    0.8347   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2314    0.5447   -3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8397    1.2734   -1.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.1040   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.2800   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -0.6858   -1.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159   -1.9630   -1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.5656   -2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -1.1968   -1.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8646   -2.4634   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.6614   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4972    0.2521    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -0.4697    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.0529    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.1924   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -0.8222    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -0.5166    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -1.3621    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6698   -1.3604    2.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -0.8886    0.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7482   -0.9145   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    0.3772    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    1.1980    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886    2.4325    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756    3.2113    2.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676    2.7545    1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.0614   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.1287   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -1.1166   -0.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7818   -1.9775    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -2.3766    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -3.1896    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -3.6682    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -3.5480    3.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -4.3598    4.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -4.8331    4.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -4.6685    5.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4701    3.8719    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4221    4.0586    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845    2.5597    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485    5.2977    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010    4.6226   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5120    4.1252   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-Carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoate	Generator

Chemical Formula

C₃₈H₅₄O₁₁

Average Mass

686.8390 Da

Monoisotopic Mass

686.36661 Da

IUPAC Name

(2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-3-carboxyprop-2-enoyl]oxy}-9-hexyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)\C=C\C(O)=O

InChI Identifier

InChI=1S/C38H54O11/c1-6-7-8-9-21-37(49-36(46)19-18-34(42)43)23-24-38(48-32(37)16-12-27(3)25-35(44)45)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,6-9,15,20-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b14-10+,16-12+,17-13+,19-18+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1

InChI Key

PAONBRWUYJMPMB-NMLKODNJSA-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
Streptomyces	NPAtlas	21152660

Chemical Taxonomy

Classification

Not classified

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	4.06	ALOGPS
logP	7.42	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	189.68 m³·mol⁻¹	ChemAxon
Polarizability	77.19 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

NPA003163

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53310586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Reveromycin J (NP0009641)

MOL for NP0009641 (Reveromycin J)

3D MOL for NP0009641 (Reveromycin J)

3D SDF for NP0009641 (Reveromycin J)

3D-SDF for NP0009641 (Reveromycin J)

PDB for NP0009641 (Reveromycin J)

3D PDB for NP0009641 (Reveromycin J)

SMILES for NP0009641 (Reveromycin J)

INCHI for NP0009641 (Reveromycin J)

Structure for NP0009641 (Reveromycin J)

3D Structure for NP0009641 (Reveromycin J)