NP-MRD: Showing NP-Card for Macrosphelide K (NP0001774)

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Record Information

Version

2.0

Created at

2020-10-21 16:22:40 UTC

Updated at

2021-07-15 16:45:14 UTC

NP-MRD ID

NP0001774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Macrosphelide K

Provided By

NPAtlas

Description

(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Macrosphelide K is found in Microsphaeropsis and Microsphaeropsis sp. FO-5050 IV. Based on a literature review very few articles have been published on (4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 53 53  0  0  0  0            999 V2000
    5.5397   -2.2449    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.6157   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7271   -0.8455    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.2363    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.6664    0.9223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3872   -2.1442    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.6496    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.9568    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1826   -3.0054   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5634    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5443    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.7057    1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3020   -0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5010   -0.2529   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8185   -0.8785   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.8567   -1.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.1651   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    2.8005   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    2.9102    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    2.9941    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.3184   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6177    3.0625   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.3540    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094    3.7741    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.0003   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.2455    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7076    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -2.8309    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -1.3859    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -2.8878   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.3805   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.9835   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5301   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4156   -4.0098    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.0390   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -3.3318   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -3.7366   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -2.3048   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.0634   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.1049    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.1919   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9885    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.8382   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9720    3.9918   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.7228    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    4.1311    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    4.4723    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    3.8546    2.3079 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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  2 32  1  0  0  0  0
  4 33  1  6  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  8 36  1  1  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 43  1  0  0  0  0
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 21 48  1  6  0  0  0
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 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
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    4.2681   -1.6157   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5571   -0.2363    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.6664    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -2.1442    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.6496    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.9568    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1826   -3.0054   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5634    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5443    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4376   -1.3020   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -0.2529   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1211    2.9102    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    2.9941    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.3184   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6177    3.0625   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.3540    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094    3.7741    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.0003   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117443D          

 53 53  0  0  0  0            999 V2000
    5.5397   -2.2449    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.6157   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7271   -0.8455    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.2363    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.6664    0.9223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3872   -2.1442    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.6496    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.9568    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1826   -3.0054   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5634    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5443    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5364   -2.3805   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3527   -0.5301   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5560    0.1049    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.1919   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9885    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.8382   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    3.4447    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    3.5588    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    1.2656   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    3.9918   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.7228    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    4.1311    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    4.4723    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    3.8546    2.3079 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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26  4  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  4 33  1  6  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  8 36  1  1  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  6  0  0  0
 22 49  1  0  0  0  0
 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001774

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O9/c1-5-24-15-9-14(20)12(4)26-17(22)8-10(2)25-16(21)7-6-13(19)11(3)27-18(15)23/h6-7,10-13,15,19H,5,8-9H2,1-4H3/b7-6-/t10-,11-,12-,13+,15-/m0/s1

> <INCHI_KEY>
FRSLVQFQUNGOIH-YWWMUZRTSA-N

> <FORMULA>
C18H26O9

> <MOLECULAR_WEIGHT>
386.397

> <EXACT_MASS>
386.157682417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.288162661803625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.2322266706666674

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.295905571202521

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.603953209439208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3459709521916734

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
92.23060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    5.5397   -2.2449    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.6157   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -0.8455    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.2363    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.6664    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -2.1442    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.6496    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.9568    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1826   -3.0054   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5634    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5443    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.7057    1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3020   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -0.2529   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8185   -0.8785   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.8567   -1.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.1651   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    2.8005   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    2.9102    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    2.9941    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.3184   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6177    3.0625   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.3540    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094    3.7741    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.0003   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.2455    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7076    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -2.8309    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -1.3859    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -2.8878   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.3805   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.9835   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5301   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.3762    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.2450    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -4.0098    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.0390   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -3.3318   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -3.7366   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -2.3048   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.0634   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.1049    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.1919   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9885    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.8382   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    3.4447    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    3.5588    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    1.2656   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    3.9918   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.7228    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    4.1311    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    4.4723    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    3.8546    2.3079 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26  4  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  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       5.540  -2.245   0.032  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.268  -1.616  -0.536  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.727  -0.846   0.479  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.557  -0.236   0.030  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.440  -0.666   0.922  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.387  -2.144   1.109  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.377  -2.650   1.616  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.214  -2.957   0.710  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.183  -3.005  -0.793  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.974  -2.563   1.315  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.817  -1.544   1.025  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.130  -0.706   1.942  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.438  -1.302  -0.314  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.501  -0.253  -0.258  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.819  -0.879  -0.666  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.195   0.857  -1.116  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.582   2.165  -0.850  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.386   2.801  -1.639  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.121   2.910   0.316  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.852   2.994   0.678  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.793   2.318  -0.101  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.618   3.063  -1.274  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.505   2.354   0.720  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.609   3.774   1.244  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.540   2.000  -0.123  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.646   1.246   0.024  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.812   1.708   0.162  0.00  0.00           O+0
HETATM   28  H   UNK     0       5.230  -2.831   0.908  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.166  -1.386   0.369  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.044  -2.888  -0.696  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.536  -2.381  -0.860  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.538  -0.984  -1.429  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.353  -0.530  -1.041  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.497  -0.376   0.462  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.633  -0.245   1.929  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.416  -4.010   1.069  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.497  -2.039  -1.206  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.784  -3.332  -1.199  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.984  -3.737  -1.105  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.867  -2.305  -0.609  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.688  -1.063  -1.090  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.556   0.105   0.804  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.309  -0.192  -1.398  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.499  -0.989   0.203  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.640  -1.838  -1.190  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.856   3.445   0.947  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.563   3.559   1.552  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.051   1.266  -0.321  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.972   3.992  -1.179  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.322   1.723   1.588  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.669   4.131   1.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.014   4.472   0.639  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.306   3.855   2.308  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   26   33                                             
CONECT    5    4    6   34   35                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   36                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   40   41                                             
CONECT   14   13   15   16   42                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22   23   48                                             
CONECT   22   21   49                                                       
CONECT   23   21   24   25   50                                             
CONECT   24   23   51   52   53                                             
CONECT   25   23   26                                                       
CONECT   26   25   27    4                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
    5.5397   -2.2449    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.6157   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -0.8455    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.2363    0.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4404   -0.6664    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -2.1442    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.6496    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -2.9568    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1826   -3.0054   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5634    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.5443    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.7057    1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3020   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -0.2529   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8185   -0.8785   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.8567   -1.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    2.1651   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    2.8005   -1.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    2.9102    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    2.9941    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.3184   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6177    3.0625   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.3540    0.7197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094    3.7741    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.0003   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.2455    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    1.7076    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -2.8309    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -1.3859    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -2.8878   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.3805   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.9835   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5301   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.3762    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.2450    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -4.0098    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.0390   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -3.3318   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -3.7366   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -2.3048   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.0634   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.1049    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.1919   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9885    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.8382   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    3.4447    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    3.5588    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    1.2656   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    3.9918   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.7228    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    4.1311    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    4.4723    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    3.8546    2.3079 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26  4  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₉

Average Mass

386.3970 Da

Monoisotopic Mass

386.15768 Da

IUPAC Name

(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

Traditional Name

(4S,7Z,9R,10S,13S,16S)-13-ethoxy-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone

CAS Registry Number

Not Available

SMILES

CCO[C@H]1CC(=O)[C@H](C)OC(=O)C[C@H](C)OC(=O)\C=C/[C@@H](O)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C18H26O9/c1-5-24-15-9-14(20)12(4)26-17(22)8-10(2)25-16(21)7-6-13(19)11(3)27-18(15)23/h6-7,10-13,15,19H,5,8-9H2,1-4H3/b7-6-/t10-,11-,12-,13+,15-/m0/s1

InChI Key

FRSLVQFQUNGOIH-YWWMUZRTSA-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
Microsphaeropsis	NPAtlas	10480575
Microsphaeropsis sp. FO-5050 IV	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.8	ALOGPS
logP	1.23	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.23 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000984

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Macrosphelide K (NP0001774)

MOL for NP0001774 (Macrosphelide K)

3D MOL for NP0001774 (Macrosphelide K)

3D SDF for NP0001774 (Macrosphelide K)

3D-SDF for NP0001774 (Macrosphelide K)

PDB for NP0001774 (Macrosphelide K)

3D PDB for NP0001774 (Macrosphelide K)

SMILES for NP0001774 (Macrosphelide K)

INCHI for NP0001774 (Macrosphelide K)

Structure for NP0001774 (Macrosphelide K)

3D Structure for NP0001774 (Macrosphelide K)