NP-MRD: Showing NP-Card for 6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0261695)

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Record Information

Version

2.0

Created at

2022-09-08 04:12:45 UTC

Updated at

2022-09-08 04:12:46 UTC

NP-MRD ID

NP0261695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

Description

6-({6,10,10,14,15,21,21-Heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid is found in Gomphrena macrocephala. 6-({6,10,10,14,15,21,21-Heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522452D          

 68 77  0  0  0  0            999 V2000
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762   -3.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041   -1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -3.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4982   -4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732   -4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1482   -4.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761   -3.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1541   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372   -3.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012   -3.2601    0.0000 O   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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 55 64  1  0  0  0  0
 64 65  1  0  0  0  0
 37 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

142151  0  0  0  0  0  0  0  0999 V2000
    9.0591    2.5470    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.5523    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731    2.2621   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756    0.4465    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8647   -0.7609   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -1.2047   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8625   -1.7372    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -2.0769    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -1.5728   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3437   -2.8393   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.0856   -0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6533   -2.1703    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.2157    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.6480    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    0.9003   -0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6639    1.2840    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    2.6625   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.5268    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.3336    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6588    1.0017    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    0.5873    1.1227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9815    1.4839    2.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.7744    3.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8037    1.5063    3.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    2.6227    3.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956    0.9954    4.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.6240    2.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1419   -0.9509    3.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.8594    1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7393   -1.1134    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -2.3831    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4028   -2.2429   -0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -2.9676   -1.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7680   -2.3256   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2784   -2.0049   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4026   -4.3686   -0.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5495    1.3311    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1515    1.7933   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273    2.6171   -0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2548    2.2226   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9165    3.0340    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    4.0190   -0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6709    4.5647   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964    4.1071   -1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9396    5.4308   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    3.1945   -1.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3437    3.2474   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.6391   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.2466   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.2066   -1.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7258    0.2464   -2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -0.7243   -1.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2372    0.3256   -2.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8539   -0.2462   -3.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    0.2663   -2.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4111   -0.6785   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2494   -2.0679   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4835    2.1493    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1149    2.6102    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    3.0756   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    2.7043   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0605    1.6038   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191522452D          

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M  END
> <DATABASE_ID>
NP0261695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC23CCC4(C)C(OC2=O)(C2OC2C2C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC42C)C3C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O20/c1-42(2)12-14-47-15-13-46(7)45(6)11-8-21-43(3,4)23(9-10-44(21,5)35(45)34-36(64-34)48(46,22(47)16-42)68-41(47)60)63-40-33(67-39-29(56)27(54)25(52)20(18-50)62-39)31(30(57)32(66-40)37(58)59)65-38-28(55)26(53)24(51)19(17-49)61-38/h19-36,38-40,49-57H,8-18H2,1-7H3,(H,58,59)

> <INCHI_KEY>
RGSOSFOWYJTERX-UHFFFAOYSA-N

> <FORMULA>
C48H74O20

> <MOLECULAR_WEIGHT>
971.1

> <EXACT_MASS>
970.477344783

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.07340380402167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.6811556936666676

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.915946978428234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3372382879560436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377

> <JCHEM_POLAR_SURFACE_AREA>
313.58

> <JCHEM_REFRACTIVITY>
226.97660000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.228  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.263  -2.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.206  -3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.960  -1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.021   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383   0.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.265   2.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.860   2.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.509   0.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.353   1.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.066   0.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.229   2.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.839   1.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.379   1.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.146   0.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.686   0.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.134   1.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.422   2.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.453  -0.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.681  -2.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.141  -2.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.373  -0.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.601  -2.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.833  -0.741   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.073  -2.093   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.308  -3.429   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.533  -2.098   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.613  -0.786   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.043  -1.846   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.885  -0.746   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.421  -1.223   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.686  -0.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.626  -1.569   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.993  -0.754   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.761  -2.089   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.988  -3.421   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.755  -4.757   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.295  -4.760   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.062  -6.095   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.068  -3.428   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.608  -3.431   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.375  -4.766   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.602  -6.098   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.369  -7.434   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.597  -8.766   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.057  -8.762   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.909  -7.437   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.677  -8.772   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.682  -6.105   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.222  -6.108   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.915  -4.769   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.688  -3.437   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.301  -2.092   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.073  -0.760   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.306   0.575   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.766   0.578   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.999   1.913   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.459   1.917   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.692   3.252   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.772   3.245   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.005   4.581   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.312   3.242   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.084   4.574   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      18.079   1.907   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      19.619   1.904   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.982  -6.089   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.749  -7.424   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.442  -6.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30   32                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   11   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27    9   29   32                                             
CONECT   29   28   30                                                       
CONECT   30   29    6   31                                                  
CONECT   31   30                                                            
CONECT   32   28    6   33                                                  
CONECT   33   32    2                                                       
CONECT   34   19   35                                                       
CONECT   35   34   36   53                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   66                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   35   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55   65                                                  
CONECT   65   64                                                            
CONECT   66   37   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  154    0
END

View in JSmol

Synonyms

Value	Source
6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0,.0,.0,.0,.0,]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylate	Generator
6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylate	Generator

Chemical Formula

C₄₈H₇₄O₂₀

Average Mass

971.1000 Da

Monoisotopic Mass

970.47734 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC23CCC4(C)C(OC2=O)(C2OC2C2C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC42C)C3C1

InChI Identifier

InChI=1S/C48H74O20/c1-42(2)12-14-47-15-13-46(7)45(6)11-8-21-43(3,4)23(9-10-44(21,5)35(45)34-36(64-34)48(46,22(47)16-42)68-41(47)60)63-40-33(67-39-29(56)27(54)25(52)20(18-50)62-39)31(30(57)32(66-40)37(58)59)65-38-28(55)26(53)24(51)19(17-49)61-38/h19-36,38-40,49-57H,8-18H2,1-7H3,(H,58,59)

InChI Key

RGSOSFOWYJTERX-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
Gomphrena macrocephala	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Caprolactone
Beta-hydroxy acid
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Pyran
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Acetal
Oxirane
Ether
Oxacycle
Organic oxide
Primary alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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
logP	1.7	ALOGPS
logP	0.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	313.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	226.98 m³·mol⁻¹	ChemAxon
Polarizability	100.07 Å³	ChemAxon
Number of Rings	10	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

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

73172590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0261695)

MOL for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D MOL for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D SDF for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D-SDF for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

PDB for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D PDB for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

SMILES for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

INCHI for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

Structure for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D Structure for NP0261695 (6-({6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosan-9-yl}oxy)-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)