NP-MRD: Showing NP-Card for CJ-15183 (NP0025608)

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Record Information

Version

1.0

Created at

2021-06-19 17:41:09 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-15183

Provided By

JEOL Database JEOL Logo

Description

CJ-15183 is found in Aspergillus aculeatus. It was first documented in 2001 (Watanabe, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119413D          

 79 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.4652    4.8441    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    6.6152   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18 24  1  0
  8  7  1  0
 13 14  2  0
  7  6  2  0
 24 26  1  0
  6  5  1  0
  9 10  2  0
  5  4  1  0
 26 27  1  0
  4  3  1  0
 14 15  1  0
  3  2  1  0
 27 31  1  0
  2  1  1  0
 11 12  1  0
 15 41  1  0
 31 36  1  0
 17 39  1  0
 41 39  1  0
 15 16  1  0
 39 40  2  0
 18 20  1  0
 24 25  2  0
 31 32  1  0
 20 21  1  0
 32 33  1  0
 16 17  1  0
 33 34  2  0
 21 22  2  0
 33 35  1  0
 12 13  1  0
 36 37  2  0
 21 23  1  0
 36 38  1  0
 17 18  1  0
 27 28  1  0
 18 19  1  0
 28 30  1  0
 10 11  1  0
 28 29  2  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
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 15 65  1  0
 16 66  1  0
 16 67  1  0
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 27 73  1  0
 31 75  1  0
 20 70  1  0
 20 71  1  0
 23 72  1  0
 19 69  1  0
  8 55  1  0
  8 56  1  0
  7 54  1  0
  6 53  1  0
  5 51  1  0
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  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 32 76  1  0
 32 77  1  0
 35 78  1  0
 38 79  1  0
 30 74  1  0
M  END


  Mrv1652306192119413D          

 79 79  0  0  0  0            999 V2000
   -5.1902   -0.5393    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    0.0291    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0778   -0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7829   -0.4972   -1.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1260   -1.6061   -2.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2987   -1.0485   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.9808   -3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3800   -2.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8529   -2.5565   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.5727   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.3958   -2.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0534   -1.3529   -1.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377   -1.2041   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.0190    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.1401    1.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    0.3903    1.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5140    1.2237    2.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2835    2.1433    2.3745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284    1.2425    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    2.9214    3.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976    4.4199    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    5.1054    3.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    4.9487    3.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    3.0867    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.5108    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.3913    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    4.1811   -0.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4881    3.3347   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.7259   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.0423   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    4.7735   -0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8556    5.3327    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5171    4.2360    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    3.4373    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    4.1798    2.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    5.9060   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    6.8192   -1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    5.8551   -2.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.9503    2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.9530    3.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.3052    2.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -1.1675    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -1.1445    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.2715    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    0.6758    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.6554    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.7090    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -1.7200   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.1445   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    0.1374   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2533   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -2.2508   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.6980   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -0.5805   -4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.5084   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.6356   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -3.4990   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -3.5262   -3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.4578   -3.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.4494   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.5206   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -2.2631   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -2.1282    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    0.8987   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.7187    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.5414    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.9341    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    0.5383    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.7783    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.6127    4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.6960    4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.3051    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    4.9745   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    1.6182   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    3.9985   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    5.8545    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    6.0715    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    4.8441    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    6.6152   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 18 24  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  2  0  0  0  0
  7  6  2  0  0  0  0
 24 26  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  2  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 27 31  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 15 41  1  0  0  0  0
 31 36  1  0  0  0  0
 17 39  1  0  0  0  0
 41 39  1  0  0  0  0
 15 16  1  0  0  0  0
 39 40  2  0  0  0  0
 18 20  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 20 21  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  2  0  0  0  0
 21 22  2  0  0  0  0
 33 35  1  0  0  0  0
 12 13  1  0  0  0  0
 36 37  2  0  0  0  0
 21 23  1  0  0  0  0
 36 38  1  0  0  0  0
 17 18  1  0  0  0  0
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 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
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 14 64  1  0  0  0  0
 15 65  1  0  0  0  0
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 16 67  1  0  0  0  0
 17 68  1  0  0  0  0
 27 73  1  0  0  0  0
 31 75  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 23 72  1  0  0  0  0
 19 69  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  7 54  1  0  0  0  0
  6 53  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 35 78  1  0  0  0  0
 38 79  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(OC(=O)[C@](O[H])(C([H])([H])C(=O)O[H])[C@]1([H])C(=O)O[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(37)40-18)28(39,17-22(31)32)27(38)41-23(25(35)36)19(24(33)34)16-21(29)30/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/b7-6-,10-9-,14-13+/t18-,19-,20+,23-,28+/m1/s1

> <INCHI_KEY>
SCNKZRBYVALSHS-ALXXSFGQSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.599

> <EXACT_MASS>
582.231241284

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.612342067482594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-{[(2S)-3-carboxy-2-hydroxy-2-[(3R,5S)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.4548667639999993

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4251327724880163

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8454186812891544

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272979732233659

> <JCHEM_POLAR_SURFACE_AREA>
222.02999999999997

> <JCHEM_REFRACTIVITY>
142.81040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-{[(2S)-3-carboxy-2-hydroxy-2-[(3R,5S)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 79  0  0  0  0  0  0  0  0999 V2000
   -5.1902   -0.5393    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    0.0291    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0778   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.4972   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.6061   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -1.0485   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.9808   -3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3800   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.5565   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.5727   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.3958   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -1.3529   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.2041   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.0190    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.1401    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.3903    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.2237    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    2.1433    2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.2425    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    2.9214    3.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    4.4199    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    5.1054    3.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    4.9487    3.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    3.0867    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.5108    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.3913    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    4.1811   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    3.3347   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.7259   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.0423   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    4.7735   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    5.3327    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    4.2360    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    3.4373    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9323    2.9530    3.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.3052    2.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4352   -1.7200   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.1445   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    0.1374   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2533   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -2.2508   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.6980   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -0.5805   -4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.5084   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.6356   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -3.4990   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -3.5262   -3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6649   -2.2631   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -2.1282    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    0.8987   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.7187    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.5414    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.9341    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    0.5383    3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    1.7783    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.6127    4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.6960    4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.3051    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    4.9745   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    1.6182   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    3.9985   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    5.8545    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    6.0715    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    4.8441    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    6.6152   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
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 30 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.190  -0.539   1.788  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.325   0.029   0.675  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.663  -1.078  -0.144  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.783  -0.497  -1.253  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.126  -1.606  -2.075  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.299  -1.048  -3.200  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.041  -0.981  -3.268  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.030  -1.380  -2.210  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.853  -2.557  -2.648  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.167  -2.573  -2.933  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.105  -1.396  -2.940  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.053  -1.353  -1.736  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.338  -1.204  -0.420  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.053  -0.019   0.144  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.329   0.140   1.444  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.843   0.390   1.268  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.514   1.224   2.496  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.284   2.143   2.374  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.828   1.242   2.182  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.027   2.921   3.683  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.098   4.420   3.543  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.890   5.105   3.299  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.326   4.949   3.658  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.409   3.087   1.153  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.463   3.511   0.704  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.828   3.391   0.661  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.832   4.181  -0.546  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.488   3.335  -1.779  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.481   3.726  -2.936  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.223   2.042  -1.502  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.238   4.774  -0.745  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.856   5.333   0.543  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.517   4.236   1.335  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.308   3.437   0.856  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.150   4.180   2.630  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.155   5.906  -1.731  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.347   6.819  -1.708  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.118   5.855  -2.667  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.808   1.950   2.723  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.932   2.953   3.415  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.833   1.305   2.106  0.00  0.00           O+0
HETATM   42  H   UNK     0      -5.989  -1.167   1.381  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.594  -1.145   2.478  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.652   0.272   2.359  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.557   0.676   1.113  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.944   0.655   0.022  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.054  -1.709   0.515  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.435  -1.720  -0.585  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.388   0.145  -1.906  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.010   0.137  -0.804  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.531  -2.253  -1.422  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.899  -2.251  -2.512  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.869  -0.698  -4.060  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.483  -0.581  -4.181  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.651  -0.508  -1.984  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.539  -1.636  -1.266  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.309  -3.499  -2.712  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.614  -3.526  -3.211  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.707  -1.458  -3.856  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.558  -0.449  -3.017  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.756  -0.521  -1.871  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.665  -2.263  -1.701  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.033  -2.128   0.068  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.344   0.899  -0.365  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.511  -0.719   2.102  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.269  -0.541   1.225  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.647   0.934   0.338  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.377   0.538   3.345  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.617   1.778   1.955  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.690   2.613   4.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.977   2.696   4.068  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.075   4.305   3.754  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.079   4.974  -0.459  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.097   1.618  -2.379  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.891   3.999  -1.169  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.097   5.854   1.134  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.637   6.072   0.325  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.465   4.844   2.898  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.936   6.615  -3.259  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    4    2   47   48                                             
CONECT    4    5    3   49   50                                             
CONECT    5    6    4   51   52                                             
CONECT    6    7    5   53                                                  
CONECT    7    8    6   54                                                  
CONECT    8    9    7   55   56                                             
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58                                                  
CONECT   11   12   10   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   14   12   63                                                  
CONECT   14   13   15   64                                                  
CONECT   15   14   41   16   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   39   16   18   68                                             
CONECT   18   24   20   17   19                                             
CONECT   19   18   69                                                       
CONECT   20   18   21   70   71                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   72                                                       
CONECT   24   18   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   31   28   73                                             
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   74                                                       
CONECT   31   27   36   32   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   78                                                       
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   79                                                       
CONECT   39   17   41   40                                                  
CONECT   40   39                                                            
CONECT   41   15   39                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   23                                                            
CONECT   73   27                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  158    0
END

RDKit          3D

79 79  0  0  0  0  0  0  0  0999 V2000
   -5.1902   -0.5393    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    0.0291    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0778   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.4972   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.6061   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -1.0485   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.9808   -3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -1.3800   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.5565   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.5727   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -1.3958   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -1.3529   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.2041   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.0190    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.1401    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.3903    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.2237    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    2.1433    2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.2425    2.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    2.9214    3.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    4.4199    3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    5.1054    3.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    4.9487    3.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₁₃

Average Mass

582.5990 Da

Monoisotopic Mass

582.23124 Da

IUPAC Name

(1R,2R)-1-{[(2S)-3-carboxy-2-hydroxy-2-[(3R,5S)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

Traditional Name

(1R,2R)-1-{[(2S)-3-carboxy-2-hydroxy-2-[(3R,5S)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]oxolan-3-yl]propanoyl]oxy}propane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])[C@@]([H])(OC(=O)[C@](O[H])(C([H])([H])C(=O)O[H])[C@]1([H])C(=O)O[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C(=O)O[H]

InChI Identifier

InChI=1S/C28H38O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(37)40-18)28(39,17-22(31)32)27(38)41-23(25(35)36)19(24(33)34)16-21(29)30/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/b7-6-,10-9-,14-13+/t18-,19-,20+,23-,28+/m1/s1

InChI Key

SCNKZRBYVALSHS-ALXXSFGQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 270 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 270 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus aculeatus	JEOL database	Watanabe, S., et al, J. Antibiotics 54, 904 (2001)

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	2.39	ALOGPS
logP	3.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	222.03 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	142.81 m³·mol⁻¹	ChemAxon
Polarizability	57.61 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Watanabe, S., et al. (2001). Watanabe, S., et al, J. Antibiotics 54, 904 (2001). J. Antibiotics.

Showing NP-Card for CJ-15183 (NP0025608)

MOL for NP0025608 (CJ-15183)

3D MOL for NP0025608 (CJ-15183)

3D SDF for NP0025608 (CJ-15183)

3D-SDF for NP0025608 (CJ-15183)

PDB for NP0025608 (CJ-15183)

3D PDB for NP0025608 (CJ-15183)

SMILES for NP0025608 (CJ-15183)

INCHI for NP0025608 (CJ-15183)

Structure for NP0025608 (CJ-15183)

3D Structure for NP0025608 (CJ-15183)