NP-MRD: Showing NP-Card for 9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid (NP0223467)

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Record Information

Version

2.0

Created at

2022-09-06 01:34:34 UTC

Updated at

2022-09-06 01:34:34 UTC

NP-MRD ID

NP0223467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid

Description

9,26-Bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]Tetratriacontane-8-carboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid is found in Marasmius cladophyllus. Based on a literature review very few articles have been published on 9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]Tetratriacontane-8-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203342D          

 57 61  0  0  0  0            999 V2000
   12.6857    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9058    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5730    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    3.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    5.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    5.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    6.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    5.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -2.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -3.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0173   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  6 52  1  0  0  0  0
 37 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 30 57  1  0  0  0  0
 35 57  1  0  0  0  0
M  END


  Mrv1652309062203342D          

 57 61  0  0  0  0            999 V2000
   12.6857    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9058    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5730    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5479    3.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786    5.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    5.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    6.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    5.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -2.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -3.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0173   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  6 52  1  0  0  0  0
 37 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 30 57  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OCC2C(=C)CCC3C(C)(CCCC23C)COC(=O)C(CC(O)=O)C(OCC2C(=C)CCC3C(C)(CCCC23C)COC(=O)C1CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H62O14/c1-24-10-12-30-41(4)15-8-16-42(30,5)28(24)20-54-34(36(48)49)26(18-32(44)45)37(50)56-22-40(3)14-9-17-43(6)29(25(2)11-13-31(40)43)21-55-35(39(52)53-7)27(19-33(46)47)38(51)57-23-41/h26-31,34-35H,1-2,8-23H2,3-7H3,(H,44,45)(H,46,47)(H,48,49)

> <INCHI_KEY>
DEIWBIIKGZEKCA-UHFFFAOYSA-N

> <FORMULA>
C43H62O14

> <MOLECULAR_WEIGHT>
802.955

> <EXACT_MASS>
802.413956676

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.66201032334278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontane-8-carboxylic acid

> <JCHEM_LOGP>
5.1873295200000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.068069675533836

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5477192239982043

> <JCHEM_POLAR_SURFACE_AREA>
209.25999999999996

> <JCHEM_REFRACTIVITY>
202.4025000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontane-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      23.680   6.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.125   4.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.091   3.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.535   2.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.014   1.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.458   0.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.713   1.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.937   0.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.971   1.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.526   2.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.048   3.181   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.492   1.745   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.603   4.618   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.817   5.942   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.689   6.991   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.312   7.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.798   9.141   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.776  10.293   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.307   9.451   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.793  10.912   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.797   7.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.851   9.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.546  10.309   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.600  11.848   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.186   9.587   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.265   7.788   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.884   9.280   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.843   7.198   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.644   6.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.751   4.546   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.110   5.946   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.250   4.890   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.201   3.763   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.653   2.291   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.154   1.946   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.106   0.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.607   0.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.393  -0.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.520  -1.899   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.897  -2.588   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.411  -4.050   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.903  -4.359   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.434  -5.201   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.413  -2.861   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.358  -4.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.664  -5.217   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.024  -4.495   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.609  -6.756   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.944  -2.696   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.325  -4.188   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.367  -2.107   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.566  -1.140   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.108   0.130   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.560  -1.342   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.156   1.257   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.704   2.729   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.203   3.074   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   52                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   57                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   57                                             
CONECT   36   35                                                            
CONECT   37   35   38   53                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    6                                                       
CONECT   53   37   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   30   35                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
9,26-Bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0,.0,.0,]tetratriacontane-8-carboxylate	Generator

Chemical Formula

C₄₃H₆₂O₁₄

Average Mass

802.9550 Da

Monoisotopic Mass

802.41396 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1OCC2C(=C)CCC3C(C)(CCCC23C)COC(=O)C(CC(O)=O)C(OCC2C(=C)CCC3C(C)(CCCC23C)COC(=O)C1CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C43H62O14/c1-24-10-12-30-41(4)15-8-16-42(30,5)28(24)20-54-34(36(48)49)26(18-32(44)45)37(50)56-22-40(3)14-9-17-43(6)29(25(2)11-13-31(40)43)21-55-35(39(52)53-7)27(19-33(46)47)38(51)57-23-41/h26-31,34-35H,1-2,8-23H2,3-7H3,(H,44,45)(H,46,47)(H,48,49)

InChI Key

DEIWBIIKGZEKCA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Marasmius cladophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Macrolide
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162993966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid (NP0223467)

MOL for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

3D MOL for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

3D SDF for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

3D-SDF for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

PDB for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

3D PDB for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

SMILES for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

INCHI for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

Structure for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)

3D Structure for NP0223467 (9,26-bis(carboxymethyl)-25-(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontane-8-carboxylic acid)