NP-MRD: Showing NP-Card for Celesticetin (NP0021696)

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Record Information

Version

2.0

Created at

2021-01-06 06:58:12 UTC

Updated at

2021-07-15 17:37:02 UTC

NP-MRD ID

NP0021696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celesticetin

Provided By

NPAtlas

Description

Celesticetin is found in Unknown-fungus sp. Celesticetin was first documented in 1968 (PMID: 5638307). Based on a literature review very few articles have been published on Celesticetin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

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M  END

     RDKit          3D

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 32 68  1  0
 33 69  1  1
 34 70  1  0
 35 71  1  1
 36 72  1  0
M  END


  Mrv1652306242105183D          

 72 74  0  0  0  0            999 V2000
   -2.5496   -4.1351    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -3.0568    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.9646    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -1.3239    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.9755    0.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1600    0.1708    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.4427   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -0.3533   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    1.5894    0.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559    1.5615    1.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2468    1.0257    1.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3103    0.5832   -0.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4186    1.5341   -0.8011 N   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0939    2.7863   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.6937   -0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3291   -1.8730   -0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.6364   -0.8447 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5878   -0.9747    0.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.6062    0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7552    0.5987    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1308    0.9053    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.0643    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.0213   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649    0.4084    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    1.6366    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030    1.9992    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2388    1.1654    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380   -0.0376    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001   -0.4204   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -1.6496   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.7710   -2.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4166   -0.7800   -2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    0.5889   -1.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8509    1.5560   -2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.3459   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4508    0.0274   -2.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0977   -4.2832    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8208   -1.1834    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.9532    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -0.3088    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.5350   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2414    1.0735    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869    0.1997    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    1.8196    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.7229   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9776   -0.4567   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514    3.6527   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896    2.8762   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559    2.9328   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -0.3168    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.6458   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.5308    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.4674    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.4663    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.5790   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575    2.2746    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    2.9460    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    1.4481    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -0.7060   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -2.1566   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.2539   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.0900   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.8446   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.2178   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.3306   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.7787   -3.1703 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
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13  9  1  0  0  0  0
 35 15  1  0  0  0  0
 29 24  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  1  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  6  0  0  0
  6 45  1  0  0  0  0
  9 46  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
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 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
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 15 56  1  1  0  0  0
 17 57  1  6  0  0  0
 19 58  1  0  0  0  0
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 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 25 62  1  0  0  0  0
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 30 66  1  0  0  0  0
 31 67  1  6  0  0  0
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 33 69  1  1  0  0  0
 34 70  1  0  0  0  0
 35 71  1  1  0  0  0
 36 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])([H])S[C@@]1([H])O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15-,17+,18-,19+,20+,21+,24+/m0/s1

> <INCHI_KEY>
VMSQKUCYEMOKMM-AFJAYNRNSA-N

> <FORMULA>
C24H36N2O9S

> <MOLECULAR_WEIGHT>
528.62

> <EXACT_MASS>
528.214151921

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.43464733376163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.9641092223333321

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.267068519303809

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719828885460208

> <JCHEM_PKA_STRONGEST_BASIC>
7.4048478803747395

> <JCHEM_POLAR_SURFACE_AREA>
158.01999999999998

> <JCHEM_REFRACTIVITY>
132.0423

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -2.5496   -4.1351    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -3.0568    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.9646    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -1.3239    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.9755    0.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1600    0.1708    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.4427   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -0.3533   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    1.5894    0.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559    1.5615    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468    1.0257    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3103    0.5832   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.5341   -0.8011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    2.7863   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.6937   -0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3291   -1.8730   -0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.6364   -0.8447 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5878   -0.9747    0.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.6062    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.5987    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.9053    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.0643    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.0213   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649    0.4084    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    1.6366    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030    1.9992    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2388    1.1654    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380   -0.0376    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001   -0.4204   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -1.6496   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.7710   -2.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4166   -0.7800   -2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4559    2.9328   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -0.3168    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.6458   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.5308    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.4674    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.4663    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.5790   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575    2.2746    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    2.9460    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    1.4481    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -0.7060   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -2.1566   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.2539   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.0900   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.8446   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.2178   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.3306   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.7787   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  2  0
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 24 25  2  0
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 31 33  1  0
 33 34  1  0
 33 35  1  0
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 13  9  1  0
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 29 24  1  0
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 35 71  1  1
 36 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.550  -4.135   0.616  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.686  -3.057   0.786  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.434  -1.965   1.201  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.946  -1.324   2.457  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.402  -0.976   0.029  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.160   0.171   0.416  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.388   0.443  -0.259  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.737  -0.353  -1.166  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.248   1.589   0.052  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.856   1.562   1.421  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.247   1.026   1.286  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.310   0.583  -0.161  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.419   1.534  -0.801  0.00  0.00           N+0
HETATM   14  C   UNK     0      -7.094   2.786  -0.939  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.978  -0.694  -0.374  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.329  -1.873  -0.735  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.074  -1.636  -0.845  0.00  0.00           C+0
HETATM   18  S   UNK     0       1.588  -0.975   0.701  0.00  0.00           S+0
HETATM   19  C   UNK     0       3.305  -0.606   0.962  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.755   0.599   0.228  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.131   0.905   0.437  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.176   0.064   0.094  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.862  -1.021  -0.430  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.565   0.408   0.323  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.897   1.637   0.912  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.203   1.999   1.143  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.239   1.165   0.802  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.938  -0.038   0.227  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.600  -0.420  -0.015  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.445  -1.650  -0.596  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.191  -0.771  -2.069  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.417  -0.780  -2.656  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.647   0.589  -1.678  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.851   1.556  -2.631  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.856   0.346  -1.427  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.451   0.027  -2.622  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.997  -5.041   0.283  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.098  -4.283   1.561  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.307  -3.939  -0.184  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.519  -2.238   1.294  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.821  -1.183   3.147  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.179  -1.953   2.972  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.573  -0.309   2.244  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.877  -1.535  -0.810  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.893   0.841   1.160  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.749   2.565  -0.173  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.944   2.640   1.741  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.241   1.073   2.178  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.487   0.200   1.962  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.023   1.820   1.472  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.341   0.723  -0.528  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.978  -0.457  -0.251  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.451   3.653  -0.695  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.990   2.876  -0.283  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.456   2.933  -1.995  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.453  -0.317   0.542  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.510  -2.646  -1.011  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.898  -1.531   0.657  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.445  -0.467   2.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.180   1.466   0.632  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.607   0.579  -0.835  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.058   2.275   1.169  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.435   2.946   1.596  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.282   1.448   0.984  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.761  -0.706  -0.048  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.678  -2.157  -0.868  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.457  -1.254  -2.814  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.662   0.090  -3.068  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.046   0.845  -0.676  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.524   2.218  -2.287  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.229   1.331  -1.058  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.734   0.779  -3.170  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   40                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3    6   15   44                                             
CONECT    6    5    7   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14    9                                                  
CONECT   14   13   53   54   55                                             
CONECT   15    5   16   35   56                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   31   57                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   58   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   66                                                       
CONECT   31   17   32   33   67                                             
CONECT   32   31   68                                                       
CONECT   33   31   34   35   69                                             
CONECT   34   33   70                                                       
CONECT   35   33   36   15   71                                             
CONECT   36   35   72                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
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   -4.7366   -0.3533   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    1.5894    0.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559    1.5615    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468    1.0257    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3103    0.5832   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.5341   -0.8011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    2.7863   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6472    0.5889   -1.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4508    0.0274   -2.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0977   -4.2832    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -3.9386   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -2.2379    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2822    1.4481    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611   -0.7060   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6615    0.0900   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.8446   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.2178   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.3306   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.7787   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13  9  1  0
 35 15  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  6
  6 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
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 34 70  1  0
 35 71  1  1
 36 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Celesticetin a	MeSH
(2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulfanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidate	Generator
(2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidate	Generator
(2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidic acid	Generator

Chemical Formula

C₂₄H₃₆N₂O₉S

Average Mass

528.6200 Da

Monoisotopic Mass

528.21415 Da

IUPAC Name

2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

Traditional Name

2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(C)C(NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21+,24+/m0/s1

InChI Key

VMSQKUCYEMOKMM-AFJAYNRNSA-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
Unknown-fungus sp.	NPAtlas	5638307

Species Where Detected

Species Name	Source	Reference
Streptomyces caelestis strain 22227	KNApSAcK Database	22123792

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	0.7	ALOGPS
logP	0.96	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	7.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	132.04 m³·mol⁻¹	ChemAxon
Polarizability	55.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017050

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018844

Chemspider ID

8545105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10369659

PDB ID

Not Available

ChEBI ID

156421

Good Scents ID

Not Available

References

General References

Hoeksema H: Celesticetin. V. The structure of celesticetin. J Am Chem Soc. 1968 Jan 31;90(3):755-7. doi: 10.1021/ja01005a036. [PubMed:5638307 ]

Showing NP-Card for Celesticetin (NP0021696)

MOL for NP0021696 (Celesticetin)

3D MOL for NP0021696 (Celesticetin)

3D SDF for NP0021696 (Celesticetin)

3D-SDF for NP0021696 (Celesticetin)

PDB for NP0021696 (Celesticetin)

3D PDB for NP0021696 (Celesticetin)

SMILES for NP0021696 (Celesticetin)

INCHI for NP0021696 (Celesticetin)

Structure for NP0021696 (Celesticetin)

3D Structure for NP0021696 (Celesticetin)