Hmdb loader

Showing metabocard for Elatoside E (HMDB0040852)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:26:57 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040852
Secondary Accession Numbers
  • HMDB40852
Metabolite Identification
Common NameElatoside E
DescriptionElatoside E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Elatoside E.
Structure
Data?1563863595
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040852 (Elatoside E)


  Mrv0541 05061312102D          

 62 69  0  0  0  0            999 V2000
    5.7167    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8170    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040852 (Elatoside E)

HMDB0040852
     RDKit          3D
Elatoside E
136143  0  0  0  0  0  0  0  0999 V2000
    6.9980    1.3011   -3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.1732   -2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.2565   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -0.9664   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.0882   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -1.7500   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388   -2.3876    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664   -3.0402   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -2.3055    1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -2.4659    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.9531    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -0.4722    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    0.0355    2.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.0662    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    0.7474   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    1.0641    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -0.0255    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -0.1473    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.5695    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    0.7327    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.6056    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.7084    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    0.1173    1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    1.0251    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4992    0.2919    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.1726    3.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.7513    3.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.0239    2.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.4355    2.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -0.2835    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6123   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098    1.3328   -3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.1946   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    2.2436   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -1.0824   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -0.4782   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    0.6078   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -1.3247   -3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.6938   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649   -2.5516   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -2.9070   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6681   -2.5774   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -3.5340    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.5325    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3518   -0.7824    3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    0.8848    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8297    1.1215   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.9261   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.0782    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9832   -1.7116   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -1.6684    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -2.3433    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    1.8020    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    0.4102   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2043    1.2698    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6424    0.7679   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.7562   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -3.1903   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0290    0.8546   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    2.3062   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    4.3254   -3.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    3.3675   -3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    6.2613   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    6.1834   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    5.7071   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    6.4864    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    4.2408    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    4.8220   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -1.3347    3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.6287    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.0256    2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    2.0585    3.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.7874    4.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    0.7682    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.4258    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.9478    4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.6616    4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.8157    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.6689    4.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.8316    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    1.4740    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    2.1794    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -0.1869    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    0.9002   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.6107   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 61134  1  0
 62135  1  0
 62136  1  0
M  END
Download

3D SDF for HMDB0040852 (Elatoside E)


  Mrv0541 05061312102D          

 62 69  0  0  0  0            999 V2000
    5.7167    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -4.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 61  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 10  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 51  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 53  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 48 56  1  0  0  0  0
 49 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040852

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)

> <INCHI_KEY>
QISCHUABGXFSHX-UHFFFAOYSA-N

> <FORMULA>
C46H74O16

> <MOLECULAR_WEIGHT>
883.0702

> <EXACT_MASS>
882.49768632

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
95.36491322691893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.5429963803333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910398871953074

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259162956118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826234014

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
218.9394000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040852 (Elatoside E)

HMDB0040852
     RDKit          3D
Elatoside E
136143  0  0  0  0  0  0  0  0999 V2000
    6.9980    1.3011   -3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    0.1732   -2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.2565   -2.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -0.9664   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.0882   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -1.7500   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388   -2.3876    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040852 (Elatoside E)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.671   5.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.674   4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.339   3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.337   1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.066   1.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.672   1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.125   0.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.004   5.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.004   4.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.567   3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.338   4.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.003   3.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.003   1.721   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.338   0.951   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.285  -0.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -0.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.003  -1.359   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.671  -0.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.671   0.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.668   2.491   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.327   7.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.339   6.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.346   7.522   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.336   1.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.001   0.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.001  -0.589   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.331  -1.359   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.666  -0.589   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.666   0.951   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.000   1.721   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   0.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.332  -0.589   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.000  -1.359   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.998  -2.899   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.332  -3.672   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.667  -2.902   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.002  -3.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.999  -5.212   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.334  -5.982   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.667  -1.362   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002  -0.592   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.002   0.951   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.334   1.718   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.334   3.258   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669   4.028   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.334  -2.902   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.337  -1.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  -0.589   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.669   0.948   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.001   1.718   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.667   1.724   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.667  -7.522   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.670  -5.979   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.332  -5.212   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.000  -5.982   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -12.003  -1.359   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.345  -2.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.336  -1.359   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.324  -2.537   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.671   0.951   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.671   2.491   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.003   3.261   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   61                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   58                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33   40                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38                                                            
CONECT   40   32   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   41   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   43   48   50                                                  
CONECT   50   49                                                            
CONECT   51   31                                                            
CONECT   52   53                                                            
CONECT   53   38   52   54                                                  
CONECT   54   35   53   55                                                  
CONECT   55   54                                                            
CONECT   56   48                                                            
CONECT   57   58                                                            
CONECT   58   18   26   57   59                                             
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61    3   60   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END
Download

3D PDB for HMDB0040852 (Elatoside E)

COMPND    HMDB0040852
HETATM    1  C1  UNL     1       6.998   1.301  -3.057  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.353   0.173  -2.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.765  -0.256  -2.439  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.423  -0.966  -2.441  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.675  -2.088  -1.506  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.609  -1.750  -0.037  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.839  -2.388   0.568  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.666  -3.040  -0.135  1.00  0.00           O  
HETATM    9  O2  UNL     1       8.146  -2.305   1.912  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.429  -2.466   0.525  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.844  -1.953   1.800  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.687  -0.472   1.903  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.678   0.035   2.955  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.176   0.066   0.597  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.422   0.747  -0.225  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.980   1.064   0.041  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.474  -0.025   0.967  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.015  -0.147   1.107  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.560  -1.569   0.735  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.285   0.733   0.093  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.206   0.606   0.164  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.799   0.708   1.539  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.059   0.117   1.445  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.110   1.025   1.546  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.921   0.713   2.581  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.861  -0.262   2.398  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.836   0.267   1.336  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.838  -0.676   1.137  1.00  0.00           O  
HETATM   29  C24 UNL     1      -5.985   0.268   0.050  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.738  -1.044  -0.229  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.279  -1.550  -1.390  1.00  0.00           C  
HETATM   32  O7  UNL     1      -5.234  -2.031  -2.171  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.763  -3.246  -1.686  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.341  -3.551  -2.079  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.465  -2.585  -1.605  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.717  -4.324  -2.112  1.00  0.00           C  
HETATM   37  O9  UNL     1      -5.338  -4.932  -3.304  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.061  -3.695  -2.301  1.00  0.00           C  
HETATM   39  O10 UNL     1      -7.284  -3.183  -3.557  1.00  0.00           O  
HETATM   40  C30 UNL     1      -7.273  -2.667  -1.194  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.601  -2.220  -1.412  1.00  0.00           O  
HETATM   42  C31 UNL     1      -4.798   1.150   0.197  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.100   2.493  -0.083  1.00  0.00           O  
HETATM   44  C32 UNL     1      -4.305   3.023  -1.094  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.158   3.524  -2.069  1.00  0.00           O  
HETATM   46  C33 UNL     1      -4.450   4.075  -3.133  1.00  0.00           C  
HETATM   47  C34 UNL     1      -3.835   5.374  -2.669  1.00  0.00           C  
HETATM   48  O14 UNL     1      -2.462   5.421  -2.933  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.006   5.484  -1.184  1.00  0.00           C  
HETATM   50  O15 UNL     1      -3.217   6.524  -0.654  1.00  0.00           O  
HETATM   51  C36 UNL     1      -3.489   4.205  -0.565  1.00  0.00           C  
HETATM   52  O16 UNL     1      -2.145   4.108  -0.873  1.00  0.00           O  
HETATM   53  C37 UNL     1      -0.989   0.125   2.634  1.00  0.00           C  
HETATM   54  C38 UNL     1      -1.449  -1.251   2.953  1.00  0.00           C  
HETATM   55  C39 UNL     1      -1.301   0.981   3.882  1.00  0.00           C  
HETATM   56  C40 UNL     1       0.499   0.292   2.443  1.00  0.00           C  
HETATM   57  C41 UNL     1       1.272  -0.173   3.616  1.00  0.00           C  
HETATM   58  C42 UNL     1       2.634  -0.751   3.305  1.00  0.00           C  
HETATM   59  C43 UNL     1       3.296   0.024   2.215  1.00  0.00           C  
HETATM   60  C44 UNL     1       3.489   1.435   2.760  1.00  0.00           C  
HETATM   61  C45 UNL     1       6.615  -0.283   0.278  1.00  0.00           C  
HETATM   62  C46 UNL     1       7.262   0.612  -0.689  1.00  0.00           C  
HETATM   63  H1  UNL     1       5.910   1.333  -3.271  1.00  0.00           H  
HETATM   64  H2  UNL     1       7.602   1.195  -3.984  1.00  0.00           H  
HETATM   65  H3  UNL     1       7.349   2.244  -2.573  1.00  0.00           H  
HETATM   66  H4  UNL     1       8.775  -1.082  -3.175  1.00  0.00           H  
HETATM   67  H5  UNL     1       9.358  -0.478  -1.528  1.00  0.00           H  
HETATM   68  H6  UNL     1       9.272   0.608  -2.911  1.00  0.00           H  
HETATM   69  H7  UNL     1       6.774  -1.325  -3.458  1.00  0.00           H  
HETATM   70  H8  UNL     1       5.382  -0.694  -2.587  1.00  0.00           H  
HETATM   71  H9  UNL     1       7.665  -2.552  -1.801  1.00  0.00           H  
HETATM   72  H10 UNL     1       5.942  -2.907  -1.783  1.00  0.00           H  
HETATM   73  H11 UNL     1       8.493  -1.454   2.344  1.00  0.00           H  
HETATM   74  H12 UNL     1       4.668  -2.577  -0.289  1.00  0.00           H  
HETATM   75  H13 UNL     1       5.740  -3.534   0.732  1.00  0.00           H  
HETATM   76  H14 UNL     1       3.891  -2.533   1.917  1.00  0.00           H  
HETATM   77  H15 UNL     1       5.496  -2.351   2.635  1.00  0.00           H  
HETATM   78  H16 UNL     1       6.352  -0.782   3.266  1.00  0.00           H  
HETATM   79  H17 UNL     1       6.273   0.885   2.643  1.00  0.00           H  
HETATM   80  H18 UNL     1       5.147   0.344   3.879  1.00  0.00           H  
HETATM   81  H19 UNL     1       4.830   1.121  -1.152  1.00  0.00           H  
HETATM   82  H20 UNL     1       2.474   0.926  -0.936  1.00  0.00           H  
HETATM   83  H21 UNL     1       2.815   2.078   0.357  1.00  0.00           H  
HETATM   84  H22 UNL     1       2.843  -0.962   0.435  1.00  0.00           H  
HETATM   85  H23 UNL     1       0.983  -1.712  -0.309  1.00  0.00           H  
HETATM   86  H24 UNL     1      -0.511  -1.668   0.620  1.00  0.00           H  
HETATM   87  H25 UNL     1       1.043  -2.343   1.333  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.527   1.802   0.266  1.00  0.00           H  
HETATM   89  H27 UNL     1       0.548   0.410  -0.954  1.00  0.00           H  
HETATM   90  H28 UNL     1      -1.609   1.459  -0.453  1.00  0.00           H  
HETATM   91  H29 UNL     1      -1.598  -0.295  -0.388  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.998   1.809   1.711  1.00  0.00           H  
HETATM   93  H31 UNL     1      -3.651   2.022   1.718  1.00  0.00           H  
HETATM   94  H32 UNL     1      -5.460  -1.218   2.003  1.00  0.00           H  
HETATM   95  H33 UNL     1      -6.396  -0.396   3.366  1.00  0.00           H  
HETATM   96  H34 UNL     1      -7.204   1.270   1.569  1.00  0.00           H  
HETATM   97  H35 UNL     1      -8.382  -0.819   1.936  1.00  0.00           H  
HETATM   98  H36 UNL     1      -6.642   0.768  -0.711  1.00  0.00           H  
HETATM   99  H37 UNL     1      -6.820  -0.756  -1.950  1.00  0.00           H  
HETATM  100  H38 UNL     1      -4.781  -3.190  -0.558  1.00  0.00           H  
HETATM  101  H39 UNL     1      -3.071  -4.502  -1.541  1.00  0.00           H  
HETATM  102  H40 UNL     1      -3.233  -3.731  -3.153  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.660  -2.944  -1.176  1.00  0.00           H  
HETATM  104  H42 UNL     1      -5.737  -5.098  -1.308  1.00  0.00           H  
HETATM  105  H43 UNL     1      -6.090  -5.076  -3.932  1.00  0.00           H  
HETATM  106  H44 UNL     1      -7.819  -4.501  -2.106  1.00  0.00           H  
HETATM  107  H45 UNL     1      -6.543  -2.718  -3.975  1.00  0.00           H  
HETATM  108  H46 UNL     1      -7.167  -3.209  -0.245  1.00  0.00           H  
HETATM  109  H47 UNL     1      -8.587  -1.335  -1.838  1.00  0.00           H  
HETATM  110  H48 UNL     1      -4.029   0.855  -0.535  1.00  0.00           H  
HETATM  111  H49 UNL     1      -3.591   2.306  -1.501  1.00  0.00           H  
HETATM  112  H50 UNL     1      -5.117   4.325  -3.986  1.00  0.00           H  
HETATM  113  H51 UNL     1      -3.661   3.367  -3.461  1.00  0.00           H  
HETATM  114  H52 UNL     1      -4.299   6.261  -3.149  1.00  0.00           H  
HETATM  115  H53 UNL     1      -2.105   6.183  -2.402  1.00  0.00           H  
HETATM  116  H54 UNL     1      -5.052   5.707  -0.895  1.00  0.00           H  
HETATM  117  H55 UNL     1      -3.209   6.486   0.336  1.00  0.00           H  
HETATM  118  H56 UNL     1      -3.561   4.241   0.548  1.00  0.00           H  
HETATM  119  H57 UNL     1      -1.685   4.822  -0.375  1.00  0.00           H  
HETATM  120  H58 UNL     1      -1.952  -1.335   3.966  1.00  0.00           H  
HETATM  121  H59 UNL     1      -2.244  -1.629   2.259  1.00  0.00           H  
HETATM  122  H60 UNL     1      -0.669  -2.026   2.978  1.00  0.00           H  
HETATM  123  H61 UNL     1      -1.200   2.058   3.641  1.00  0.00           H  
HETATM  124  H62 UNL     1      -2.315   0.787   4.245  1.00  0.00           H  
HETATM  125  H63 UNL     1      -0.601   0.768   4.693  1.00  0.00           H  
HETATM  126  H64 UNL     1       0.600   1.426   2.422  1.00  0.00           H  
HETATM  127  H65 UNL     1       0.732  -0.948   4.234  1.00  0.00           H  
HETATM  128  H66 UNL     1       1.444   0.662   4.361  1.00  0.00           H  
HETATM  129  H67 UNL     1       2.495  -1.816   3.149  1.00  0.00           H  
HETATM  130  H68 UNL     1       3.252  -0.669   4.248  1.00  0.00           H  
HETATM  131  H69 UNL     1       4.512   1.832   2.577  1.00  0.00           H  
HETATM  132  H70 UNL     1       3.365   1.474   3.876  1.00  0.00           H  
HETATM  133  H71 UNL     1       2.809   2.179   2.361  1.00  0.00           H  
HETATM  134  H72 UNL     1       7.167  -0.187   1.235  1.00  0.00           H  
HETATM  135  H73 UNL     1       8.312   0.900  -0.373  1.00  0.00           H  
HETATM  136  H74 UNL     1       6.737   1.611  -0.667  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    4   62
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   10   61
CONECT    7    8    8    9
CONECT    9   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   14   59
CONECT   13   78   79   80
CONECT   14   15   15   61
CONECT   15   16   81
CONECT   16   17   82   83
CONECT   17   18   59   84
CONECT   18   19   20   56
CONECT   19   85   86   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   53   92
CONECT   23   24
CONECT   24   25   42   93
CONECT   25   26
CONECT   26   27   94   95
CONECT   27   28   29   96
CONECT   28   97
CONECT   29   30   42   98
CONECT   30   31
CONECT   31   32   40   99
CONECT   32   33
CONECT   33   34   36  100
CONECT   34   35  101  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   40  106
CONECT   39  107
CONECT   40   41  108
CONECT   41  109
CONECT   42   43  110
CONECT   43   44
CONECT   44   45   51  111
CONECT   45   46
CONECT   46   47  112  113
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50   51  116
CONECT   50  117
CONECT   51   52  118
CONECT   52  119
CONECT   53   54   55   56
CONECT   54  120  121  122
CONECT   55  123  124  125
CONECT   56   57  126
CONECT   57   58  127  128
CONECT   58   59  129  130
CONECT   59   60
CONECT   60  131  132  133
CONECT   61   62  134
CONECT   62  135  136
END
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SMILES for HMDB0040852 (Elatoside E)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0040852 (Elatoside E)

InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Tarasaponin IIIHMDB
10-[(5-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateGenerator
Elatoside eMeSH
Chemical FormulaC46H74O16
Average Molecular Weight883.0702
Monoisotopic Molecular Weight882.49768632
IUPAC Name10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number156980-30-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)
InChI KeyQISCHUABGXFSHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point192.5 - 194 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.6ALOGPS
logP2.54ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area254.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity218.94 m³·mol⁻¹ChemAxon
Polarizability95.36 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-324.27730932474
DeepCCS[M+Na]+298.14130932474
AllCCS[M+H]+291.632859911
AllCCS[M+H-H2O]+291.632859911
AllCCS[M+NH4]+291.532859911
AllCCS[M+Na]+291.532859911
AllCCS[M-H]-237.532859911
AllCCS[M+Na-2H]-243.632859911
AllCCS[M+HCOO]-250.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.59 minutes32390414
Predicted by Siyang on May 30, 202215.4949 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid145.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3476.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid517.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid813.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)448.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1170.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid654.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1726.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid459.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid492.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate267.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA309.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Elatoside ECC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O3920.0Standard polar33892256
Elatoside ECC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O5542.5Standard non polar33892256
Elatoside ECC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O6621.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 10V, Positive-QTOFsplash10-107r-0100710940-de0512d113253215373a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 20V, Positive-QTOFsplash10-052r-0100940500-d43ad52966901c951db02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 40V, Positive-QTOFsplash10-052r-2212970310-70322342bc90d53f568a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 10V, Negative-QTOFsplash10-001j-1701602890-1c25558960698996c46d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 20V, Negative-QTOFsplash10-06rt-0800921720-842ec2c13018722f6ccc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 40V, Negative-QTOFsplash10-0a4m-7700920000-3d6aad2be2509f653c862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 10V, Positive-QTOFsplash10-001i-0101200190-ad47b0bfdf4e36bf46882021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 20V, Positive-QTOFsplash10-0016-0649331360-ac1a63c366b01a0cc1892021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 40V, Positive-QTOFsplash10-0081-2920011320-cfeb08af4dbe1d316e152021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 10V, Negative-QTOFsplash10-001i-0100000290-7910751c32bd3638791f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 20V, Negative-QTOFsplash10-0a59-9501200570-9ea557ae37ca2450ce412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside E 40V, Negative-QTOFsplash10-00dl-7100090300-efb2b806b5e396a98dfa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020677
KNApSAcK IDC00057940
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78174063
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.