NP-MRD: Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0252265)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 15:43:21 UTC

Updated at

2022-09-07 15:43:21 UTC

NP-MRD ID

NP0252265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Description

Valeriotetrate A belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate is found in Valeriana jatamansi. [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate was first documented in 2006 (PMID: 16724553). Based on a literature review very few articles have been published on valeriotetrate A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217432D          

 52 53  0  0  1  0            999 V2000
    3.7649   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -3.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -2.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2891   -2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -2.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4842   -3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -5.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -5.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -5.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -6.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -6.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3317   -0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5803   -1.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5976   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35  7  1  6  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
   -1.0116   -0.1973   -5.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.0656   -4.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.3084   -4.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.5225   -3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.3394   -1.9507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7070   -1.1747   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.1532   -0.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2785    0.1266    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -2.0156   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -1.4572   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.2147    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -0.1970    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -1.2830    2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    1.0933    2.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9059    2.1543    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    3.1849    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    3.1942    1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    4.3072    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    4.0950   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.2097   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    4.0185    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    1.1309    3.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -0.0208    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.9968    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -3.1845    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -3.6459    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -3.1821    0.1614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4444   -3.8282    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -4.7294   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -4.9448   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -5.4605    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -6.3768   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -7.3843   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -7.0765   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.7082    0.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4365   -1.1252   -0.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4641   -2.0217   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.2492   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.8859   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    1.3320   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    1.1857   -2.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    2.0464   -1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553    2.2203    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801    1.6094    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858    0.9160    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    1.7389    2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247    0.9365    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1946    1.3716    1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    0.9775    3.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    3.3661   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734    4.1137   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    4.1854   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.0663   -5.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.7184   -6.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.7184   -5.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -2.4225   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.2401   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.0130   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.6327   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -2.1110   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.2643   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    1.3032    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    5.2932    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    4.3268   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    3.1545   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    5.9296   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    4.8283   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    5.6710   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    4.1150    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    3.0296    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    4.8572    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    2.0612    3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -0.8969    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -0.2363    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    0.2728    5.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    0.9197    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    0.1454    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    1.9056    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -3.7388    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -3.4879   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -6.0312    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -4.7419    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -5.8109   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -7.4068   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.0891   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -8.3794   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -7.4808   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -7.9711    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -6.3967   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.3245    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -1.6174    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    0.2162    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    0.8748   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.4073   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    1.3216    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    2.7733    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554   -0.1536    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    0.7506    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798    2.4602    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1227    1.1943    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697    0.5169    4.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5685    2.0170    4.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3892    0.4540    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    3.1407   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    3.4228   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    4.4898   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    4.9550   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    3.8222   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    5.2172   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    4.2393   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 42 50  1  0
 50 51  1  0
 50 52  1  0
 36  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  7  9  1  0
  7 35  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 19 65  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 18 63  1  0
 18 64  1  0
 14 62  1  1
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 10 60  1  0
 10 61  1  0
 25 79  1  0
 27 80  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  1
 37 91  1  0
 38 92  1  0
 38 93  1  0
 42 94  1  6
 46 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 52108  1  0
 52109  1  0
 52110  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  8 59  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END


  Mrv1652309072217432D          

 52 53  0  0  1  0            999 V2000
    3.7649   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -3.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -2.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2891   -2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -2.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4842   -3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -5.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -5.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -5.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -6.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -6.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3317   -0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5803   -1.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5976   -0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35  7  1  6  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)C(OC(=O)CC(C)C)C(C)C)[C@H](C[C@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30?,31?,32-,35-,36-,37+/m0/s1

> <INCHI_KEY>
MEOWJLHAENRYDE-LDWOCZHXSA-N

> <FORMULA>
C37H58O15

> <MOLECULAR_WEIGHT>
742.856

> <EXACT_MASS>
742.377571168

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.66342649793503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_LOGP>
3.474496750666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.64748783254944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519365991737413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.457767964917272

> <JCHEM_POLAR_SURFACE_AREA>
207.48999999999998

> <JCHEM_REFRACTIVITY>
181.01290000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.028  -6.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.525  -6.213   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.483  -7.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.064  -4.743   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.562  -4.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.406  -5.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.081  -4.642   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.904  -6.172   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.389  -5.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.725  -6.605   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.194  -7.066   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.530  -8.569   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.397  -9.611   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.000  -9.029   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.336 -10.532   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.805 -10.993   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.939  -9.950   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.141 -12.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.611 -12.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.947 -14.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.744 -11.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.133  -7.987   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.603  -8.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.797  -6.484   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.522  -4.060   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.186  -2.557   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.283  -2.096   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.619  -0.594   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.514   0.449   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.984  -0.012   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.179   1.952   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.312   2.994   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.782   2.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.976   4.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.417  -3.139   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.950  -2.994   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.982  -1.454   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.284  -2.224   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.617  -2.994   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.951  -2.224   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.951  -0.684   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.285  -2.994   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.618  -2.224   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.952  -2.994   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.952  -4.534   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.286  -2.224   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.619  -2.994   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.953  -2.224   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.619  -4.534   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.285  -4.534   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.618  -5.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.951  -5.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   35                                             
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27    7   36                                                  
CONECT   36   35    5   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
Valeriotetric acid a	Generator

Chemical Formula

C₃₇H₅₈O₁₅

Average Mass

742.8560 Da

Monoisotopic Mass

742.37757 Da

IUPAC Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Traditional Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)C(OC(=O)CC(C)C)C(C)C)[C@H](C[C@]12O)OC(C)=O

InChI Identifier

InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30?,31?,32-,35-,36-,37+/m0/s1

InChI Key

MEOWJLHAENRYDE-LDWOCZHXSA-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
Valeriana jatamansi	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
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.47	ChemAxon
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	207.49 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	181.01 m³·mol⁻¹	ChemAxon
Polarizability	78.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047606

Chemspider ID

24623423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45271351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu LL, Han CR, Huang R, Lv YP, Gui SH, Chen YG: A new iridoid tetraester from Valeriana jatamansi. Pharmazie. 2006 May;61(5):486-8. [PubMed:16724553 ]
LOTUS database [Link]

Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0252265)

MOL for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D MOL for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D SDF for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D-SDF for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

PDB for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D PDB for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

SMILES for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

INCHI for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

Structure for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D Structure for NP0252265 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)