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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:40:35 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040133

Secondary Accession Numbers

HMDB40133

Metabolite Identification

Common Name

Pectenotoxin 2 secoacid

Description

Pectenotoxin 2 secoacid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Pectenotoxin 2 secoacid has been detected, but not quantified in, mollusks. This could make pectenotoxin 2 secoacid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pectenotoxin 2 secoacid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241212032D          

 62 69  0  0  0  0            999 V2000
   -0.6894    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -1.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5520   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 41  1  0  0  0  0
 37 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 52  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 62  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 52 59  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 54 60  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0040133
     RDKit          3D
Pectenotoxin 2 secoacid
134141  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -1.2373    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -0.3653    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -0.5394    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714   -1.4534    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788   -1.5497    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8639   -0.5058    1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770   -0.9989    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7538   -0.1752    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    1.1021   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3813   -0.7523   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1339    0.2896   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2222    0.7828   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6777    1.1701    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8196    1.4110    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8056   -0.0125    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6430   -1.1285    1.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0389   -2.3467    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782   -2.8385    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0129   -3.3977    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987    0.6015   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    1.0337   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509    1.3951   -2.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.3554   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    0.9229   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    0.9942   -3.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    2.3014   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    2.0288   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.9412   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.2724   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.7131   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.9400   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -1.3570    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -2.4310    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5477    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.9169    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    1.6969   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    1.3784    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    1.9561    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    3.3841    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    1.3683    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    2.0818    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   -0.0833    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0961   -0.8515   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3072   -1.7570   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -1.0804    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669   -2.1846    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -3.0499    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5805   -2.1621    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357   -0.8650    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985    0.1012    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6380    0.2352    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.4570   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    1.8996   -1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9456    2.2087    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.2891    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -0.3342    1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.1592   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.5467   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0704   -2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.2363   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -0.4765    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.1168   -1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -2.1118    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -1.7472   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.7888    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    0.1339    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562   -2.1612    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0139   -1.5446    3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362   -1.2715   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5856    1.3158    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5876   -0.0631   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846    1.0968   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9722   -0.0195   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6912    1.6487   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0777    2.0749    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4579    0.5318    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3806    2.2825    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3940    1.7232    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3434    0.2662    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1436   -1.0214    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4496   -3.0121    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7058   -2.2009    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8925   -3.5495    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5575   -4.2629    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    1.2003   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    2.0947   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    0.6816   -3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.4082   -3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    1.4442   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.2181   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.6985   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.0404   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    1.9011   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    1.0890   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    2.9825   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    2.7388   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.6260    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212032D          

 62 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040133

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+

> <INCHI_KEY>
DGIMWLBARADZNP-UGXWGHHOSA-N

> <FORMULA>
C47H72O15

> <MOLECULAR_WEIGHT>
877.0656

> <EXACT_MASS>
876.487121634

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
96.06133557604774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
4.738027598

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.218205319846215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.003806104985479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.216085386097733

> <JCHEM_POLAR_SURFACE_AREA>
209.12999999999997

> <JCHEM_REFRACTIVITY>
224.5840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040133
     RDKit          3D
Pectenotoxin 2 secoacid
134141  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -1.2373    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -0.3653    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -0.5394    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714   -1.4534    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788   -1.5497    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8639   -0.5058    1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5770   -0.9989    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7538   -0.1752    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.287   2.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.287   0.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.045  -0.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.374   0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.374   2.262   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.045   3.030   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.462   1.174   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.833   1.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.592   3.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.067   3.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.167   1.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.502   1.872   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0       8.979   2.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.347   3.540   0.000  0.00  0.00           C+0
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HETATM   17  C   UNK     0       9.749   0.799   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0       8.648  -1.818   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0       7.575  -3.112   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.345  -2.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.080  -3.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.522  -4.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.062  -4.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.748  -2.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.416  -3.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.084  -2.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.248  -3.068   0.000  0.00  0.00           C+0
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HETATM   36  C   UNK     0      -2.911  -3.068   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.243  -2.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.992  -4.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.416  -4.608   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.248  -4.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.641  -0.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.181  -0.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.738  -2.183   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.545  -3.145   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.622   3.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.956   2.262   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.622   4.572   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.291   3.030   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.956   0.722   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.167  -0.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.128   4.875   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.227  -2.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.561  -1.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.896  -2.562   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.896  -4.105   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.561  -4.875   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.227  -4.105   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.561  -0.253   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.227  -1.023   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.230  -1.792   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.414   2.960   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.291   1.492   0.000  0.00  0.00           O+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    8   12   50                                                  
CONECT   12   11   13   16   61                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   51                                                  
CONECT   16   12   15                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17   24                                                       
CONECT   19   17   22                                                       
CONECT   20   21   24                                                       
CONECT   21   20   22                                                       
CONECT   22   19   21   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   18   20   23   26                                             
CONECT   25   22                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31   38                                             
CONECT   29   28   30                                                       
CONECT   30   26   29                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   41   44                                                  
CONECT   38   28                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41   37   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   37   43                                                       
CONECT   45    1   46   47                                                  
CONECT   46   45   48   62                                                  
CONECT   47   45                                                            
CONECT   48   46                                                            
CONECT   49   41                                                            
CONECT   50   11                                                            
CONECT   51   15                                                            
CONECT   52   43   53   57   59                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   52   56                                                       
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   54                                                            
CONECT   61   12                                                            
CONECT   62   46                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0040133
HETATM    1  C1  UNL     1      -4.896  -1.237   0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.009  -0.365   0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.340  -0.539   0.816  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.671  -1.453   1.683  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.079  -1.550   2.216  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.864  -0.506   1.733  1.00  0.00           O  
HETATM    7  C6  UNL     1     -10.577  -0.999   0.658  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.754  -0.175   0.272  1.00  0.00           C  
HETATM    9  O2  UNL     1     -11.269   1.102  -0.061  1.00  0.00           O  
HETATM   10  O3  UNL     1     -12.381  -0.752  -0.850  1.00  0.00           O  
HETATM   11  C8  UNL     1     -13.134   0.290  -1.422  1.00  0.00           C  
HETATM   12  C9  UNL     1     -14.222   0.783  -0.501  1.00  0.00           C  
HETATM   13  C10 UNL     1     -13.678   1.170   0.863  1.00  0.00           C  
HETATM   14  C11 UNL     1     -14.820   1.411   1.808  1.00  0.00           C  
HETATM   15  C12 UNL     1     -12.806  -0.013   1.319  1.00  0.00           C  
HETATM   16  O4  UNL     1     -13.643  -1.129   1.404  1.00  0.00           O  
HETATM   17  C13 UNL     1     -11.039  -2.347   1.232  1.00  0.00           C  
HETATM   18  C14 UNL     1      -9.678  -2.839   1.764  1.00  0.00           C  
HETATM   19  O5  UNL     1      -9.013  -3.398   0.685  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.799   0.602  -0.622  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.619   1.034  -1.352  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.051   1.395  -2.798  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.340   0.355  -1.256  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.152   0.923  -2.011  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.245   0.994  -3.480  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.804   2.301  -1.482  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.511   2.029  -0.687  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.059   0.941  -1.594  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.270   0.272  -1.053  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.728  -0.713  -2.140  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.088  -1.940  -1.334  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.187  -1.357   0.051  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.112  -2.431   1.079  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.472  -0.548   0.120  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.192   0.917   0.043  1.00  0.00           C  
HETATM   36  C31 UNL     1       4.453   1.697  -0.035  1.00  0.00           C  
HETATM   37  O6  UNL     1       5.390   1.378   0.956  1.00  0.00           O  
HETATM   38  C32 UNL     1       6.551   1.956   0.528  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.513   3.384   1.128  1.00  0.00           C  
HETATM   40  C34 UNL     1       7.815   1.368   1.054  1.00  0.00           C  
HETATM   41  O7  UNL     1       8.878   2.082   0.498  1.00  0.00           O  
HETATM   42  C35 UNL     1       8.007  -0.083   1.057  1.00  0.00           C  
HETATM   43  C36 UNL     1       8.096  -0.851  -0.178  1.00  0.00           C  
HETATM   44  C37 UNL     1       9.307  -1.757  -0.012  1.00  0.00           C  
HETATM   45  C38 UNL     1      10.041  -1.080   1.094  1.00  0.00           C  
HETATM   46  C39 UNL     1      10.567  -2.185   2.009  1.00  0.00           C  
HETATM   47  C40 UNL     1      11.457  -3.050   1.143  1.00  0.00           C  
HETATM   48  C41 UNL     1      12.581  -2.162   0.672  1.00  0.00           C  
HETATM   49  C42 UNL     1      12.136  -0.865   0.095  1.00  0.00           C  
HETATM   50  C43 UNL     1      13.298   0.101   0.194  1.00  0.00           C  
HETATM   51  C44 UNL     1      13.638   0.235   1.662  1.00  0.00           C  
HETATM   52  C45 UNL     1      12.950   1.457  -0.335  1.00  0.00           C  
HETATM   53  O8  UNL     1      13.592   1.900  -1.324  1.00  0.00           O  
HETATM   54  O9  UNL     1      11.946   2.209   0.249  1.00  0.00           O  
HETATM   55  O10 UNL     1      11.039  -0.289   0.597  1.00  0.00           O  
HETATM   56  O11 UNL     1       9.169  -0.334   1.831  1.00  0.00           O  
HETATM   57  C46 UNL     1       6.539   2.159  -0.953  1.00  0.00           C  
HETATM   58  C47 UNL     1       5.215   1.547  -1.301  1.00  0.00           C  
HETATM   59  O12 UNL     1       4.877   1.070  -2.324  1.00  0.00           O  
HETATM   60  O13 UNL     1       2.285   1.236  -0.962  1.00  0.00           O  
HETATM   61  O14 UNL     1       1.106  -0.476   0.083  1.00  0.00           O  
HETATM   62  O15 UNL     1      -1.025   0.117  -1.721  1.00  0.00           O  
HETATM   63  H1  UNL     1      -5.355  -2.112   1.179  1.00  0.00           H  
HETATM   64  H2  UNL     1      -4.360  -1.747  -0.179  1.00  0.00           H  
HETATM   65  H3  UNL     1      -4.244  -0.789   1.421  1.00  0.00           H  
HETATM   66  H4  UNL     1      -8.139   0.134   0.514  1.00  0.00           H  
HETATM   67  H5  UNL     1      -6.956  -2.161   2.049  1.00  0.00           H  
HETATM   68  H6  UNL     1      -9.014  -1.545   3.320  1.00  0.00           H  
HETATM   69  H7  UNL     1      -9.936  -1.271  -0.211  1.00  0.00           H  
HETATM   70  H8  UNL     1     -10.586   1.316   0.625  1.00  0.00           H  
HETATM   71  H9  UNL     1     -13.588  -0.063  -2.357  1.00  0.00           H  
HETATM   72  H10 UNL     1     -12.385   1.097  -1.631  1.00  0.00           H  
HETATM   73  H11 UNL     1     -14.972  -0.020  -0.424  1.00  0.00           H  
HETATM   74  H12 UNL     1     -14.691   1.649  -0.992  1.00  0.00           H  
HETATM   75  H13 UNL     1     -13.078   2.075   0.752  1.00  0.00           H  
HETATM   76  H14 UNL     1     -15.458   0.532   1.952  1.00  0.00           H  
HETATM   77  H15 UNL     1     -15.381   2.283   1.417  1.00  0.00           H  
HETATM   78  H16 UNL     1     -14.394   1.723   2.800  1.00  0.00           H  
HETATM   79  H17 UNL     1     -12.343   0.266   2.280  1.00  0.00           H  
HETATM   80  H18 UNL     1     -14.144  -1.021   2.253  1.00  0.00           H  
HETATM   81  H19 UNL     1     -11.450  -3.012   0.473  1.00  0.00           H  
HETATM   82  H20 UNL     1     -11.706  -2.201   2.092  1.00  0.00           H  
HETATM   83  H21 UNL     1      -9.893  -3.549   2.579  1.00  0.00           H  
HETATM   84  H22 UNL     1      -8.558  -4.263   0.932  1.00  0.00           H  
HETATM   85  H23 UNL     1      -6.744   1.200  -0.816  1.00  0.00           H  
HETATM   86  H24 UNL     1      -4.430   2.095  -0.922  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.691   0.682  -3.537  1.00  0.00           H  
HETATM   88  H26 UNL     1      -4.753   2.408  -3.067  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.193   1.444  -2.809  1.00  0.00           H  
HETATM   90  H28 UNL     1      -3.014   0.218  -0.231  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.401  -0.699  -1.742  1.00  0.00           H  
HETATM   92  H30 UNL     1      -2.539   0.040  -3.980  1.00  0.00           H  
HETATM   93  H31 UNL     1      -2.693   1.901  -3.921  1.00  0.00           H  
HETATM   94  H32 UNL     1      -1.153   1.089  -3.844  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.485   2.983  -2.309  1.00  0.00           H  
HETATM   96  H34 UNL     1      -2.567   2.739  -0.848  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.807   1.626   0.296  1.00  0.00           H  
HETATM   98  H36 UNL     1       0.120   2.918  -0.639  1.00  0.00           H  
HETATM   99  H37 UNL     1       0.313   1.484  -2.541  1.00  0.00           H  
HETATM  100  H38 UNL     1       0.912  -0.929  -2.858  1.00  0.00           H  
HETATM  101  H39 UNL     1       2.592  -0.365  -2.699  1.00  0.00           H  
HETATM  102  H40 UNL     1       3.089  -2.322  -1.617  1.00  0.00           H  
HETATM  103  H41 UNL     1       1.306  -2.726  -1.404  1.00  0.00           H  
HETATM  104  H42 UNL     1       2.992  -3.095   0.937  1.00  0.00           H  
HETATM  105  H43 UNL     1       1.199  -3.015   0.902  1.00  0.00           H  
HETATM  106  H44 UNL     1       2.195  -2.042   2.112  1.00  0.00           H  
HETATM  107  H45 UNL     1       4.154  -0.890  -0.664  1.00  0.00           H  
HETATM  108  H46 UNL     1       3.966  -0.753   1.106  1.00  0.00           H  
HETATM  109  H47 UNL     1       2.667   1.220   1.001  1.00  0.00           H  
HETATM  110  H48 UNL     1       4.191   2.793   0.026  1.00  0.00           H  
HETATM  111  H49 UNL     1       7.139   4.062   0.553  1.00  0.00           H  
HETATM  112  H50 UNL     1       6.956   3.328   2.166  1.00  0.00           H  
HETATM  113  H51 UNL     1       5.500   3.775   1.191  1.00  0.00           H  
HETATM  114  H52 UNL     1       7.861   1.697   2.148  1.00  0.00           H  
HETATM  115  H53 UNL     1       8.998   2.965   0.924  1.00  0.00           H  
HETATM  116  H54 UNL     1       7.205  -0.564   1.703  1.00  0.00           H  
HETATM  117  H55 UNL     1       7.227  -1.566  -0.305  1.00  0.00           H  
HETATM  118  H56 UNL     1       8.209  -0.362  -1.132  1.00  0.00           H  
HETATM  119  H57 UNL     1       9.895  -1.845  -0.957  1.00  0.00           H  
HETATM  120  H58 UNL     1       9.016  -2.809   0.248  1.00  0.00           H  
HETATM  121  H59 UNL     1       9.702  -2.794   2.328  1.00  0.00           H  
HETATM  122  H60 UNL     1      11.170  -1.794   2.842  1.00  0.00           H  
HETATM  123  H61 UNL     1      10.952  -3.445   0.257  1.00  0.00           H  
HETATM  124  H62 UNL     1      11.929  -3.870   1.735  1.00  0.00           H  
HETATM  125  H63 UNL     1      13.161  -2.744  -0.087  1.00  0.00           H  
HETATM  126  H64 UNL     1      13.257  -2.026   1.539  1.00  0.00           H  
HETATM  127  H65 UNL     1      11.989  -1.035  -1.013  1.00  0.00           H  
HETATM  128  H66 UNL     1      14.197  -0.300  -0.323  1.00  0.00           H  
HETATM  129  H67 UNL     1      12.773  -0.093   2.307  1.00  0.00           H  
HETATM  130  H68 UNL     1      14.483  -0.440   1.880  1.00  0.00           H  
HETATM  131  H69 UNL     1      13.919   1.273   1.932  1.00  0.00           H  
HETATM  132  H70 UNL     1      11.920   3.226   0.218  1.00  0.00           H  
HETATM  133  H71 UNL     1       7.379   1.797  -1.518  1.00  0.00           H  
HETATM  134  H72 UNL     1       6.428   3.249  -1.250  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   20   20
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6   18   68
CONECT    6    7
CONECT    7    8   17   69
CONECT    8    9   10   15
CONECT    9   70
CONECT   10   11
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   15   75
CONECT   14   76   77   78
CONECT   15   16   79
CONECT   16   80
CONECT   17   18   81   82
CONECT   18   19   83
CONECT   19   84
CONECT   20   21   85
CONECT   21   22   23   86
CONECT   22   87   88   89
CONECT   23   24   90   91
CONECT   24   25   26   62
CONECT   25   92   93   94
CONECT   26   27   95   96
CONECT   27   28   97   98
CONECT   28   29   62   99
CONECT   29   30   60   61
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33   34   61
CONECT   33  104  105  106
CONECT   34   35  107  108
CONECT   35   36   60  109
CONECT   36   37   58  110
CONECT   37   38
CONECT   38   39   40   57
CONECT   39  111  112  113
CONECT   40   41   42  114
CONECT   41  115
CONECT   42   43   56  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46   55   56
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50   55  127
CONECT   50   51   52  128
CONECT   51  129  130  131
CONECT   52   53   53   54
CONECT   54  132
CONECT   57   58  133  134
CONECT   58   59   59
END

HMDB0040133
     RDKit          3D
Pectenotoxin 2 secoacid
134141  0  0  0  0  0  0  0  0999 V2000
   -4.8957   -1.2373    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -0.3653    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -0.5394    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714   -1.4534    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoate	HMDB

Chemical Formula

C₄₇H₇₂O₁₅

Average Molecular Weight

877.0656

Monoisotopic Molecular Weight

876.487121634

IUPAC Name

2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid

Traditional Name

CAS Registry Number

212502-87-9

SMILES

CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O

InChI Identifier

InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+

InChI Key

DGIMWLBARADZNP-UGXWGHHOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Oxepane
Meta-dioxane
3-furanone
Oxane
Tetrahydrofuran
Hemiacetal
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040133)

Cellular substructure

Extracellular (HMDB: HMDB0040133)
Membrane (HMDB: HMDB0040133)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040133)

Source

Endogenous

Animal

Animal (HMDB: HMDB0040133)

Endogenous (HMDB: HMDB0040133)

Exogenous

Food

Food (HMDB: HMDB0040133)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040133)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040133)

Nutrient

Nutrient (HMDB: HMDB0040133)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040133)

Emulsifier (HMDB: HMDB0040133)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	2.72	ALOGPS
logP	4.74	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.58 m³·mol⁻¹	ChemAxon
Polarizability	96.06 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	319.008	30932474
DeepCCS	[M+Na]+	292.995	30932474
AllCCS	[M+H]+	283.5	32859911
AllCCS	[M+H-H2O]+	283.0	32859911
AllCCS	[M+NH4]+	284.0	32859911
AllCCS	[M+Na]+	284.1	32859911
AllCCS	[M-H]-	291.3	32859911
AllCCS	[M+Na-2H]-	298.6	32859911
AllCCS	[M+HCOO]-	306.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pectenotoxin 2 secoacid	CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O	5325.7	Standard polar	33892256
Pectenotoxin 2 secoacid	CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O	5163.3	Standard non polar	33892256
Pectenotoxin 2 secoacid	CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O	5599.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 10V, Positive-QTOF	splash10-0a4i-9242003080-27d98a1ad153a25af77b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 20V, Positive-QTOF	splash10-0171-3519001010-fad5fc273e3149179a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 40V, Positive-QTOF	splash10-0f79-9302010000-ac0c30ae5a997cb4a75a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 10V, Negative-QTOF	splash10-002r-9316001050-dcee99750d00c0ecfa99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 20V, Negative-QTOF	splash10-0a4i-3300082490-aa9a9c67e5db4295930e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 40V, Negative-QTOF	splash10-0zg0-8901020000-31cc9f5bfda1e2add5ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 10V, Negative-QTOF	splash10-004i-0300000190-d65c8bcaac94b6026081	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 20V, Negative-QTOF	splash10-004i-0110001490-9ae7faec0eb060b9941e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 40V, Negative-QTOF	splash10-00b9-1041221490-d49b24e487c8c60e0964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 10V, Positive-QTOF	splash10-0a6r-0130001090-42676469484c199d39e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 20V, Positive-QTOF	splash10-056r-0341100190-4f978434c08cac0d8c9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 secoacid 40V, Positive-QTOF	splash10-0udj-9860111010-82c8925c0936196e017b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019828

KNApSAcK ID

C00057243

Chemspider ID

35014915

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pectenotoxin 2 secoacid (HMDB0040133)

MOL for HMDB0040133 (Pectenotoxin 2 secoacid)

3D MOL for HMDB0040133 (Pectenotoxin 2 secoacid)

3D SDF for HMDB0040133 (Pectenotoxin 2 secoacid)

3D-SDF for HMDB0040133 (Pectenotoxin 2 secoacid)

PDB for HMDB0040133 (Pectenotoxin 2 secoacid)

3D PDB for HMDB0040133 (Pectenotoxin 2 secoacid)

SMILES for HMDB0040133 (Pectenotoxin 2 secoacid)

INCHI for HMDB0040133 (Pectenotoxin 2 secoacid)

Structure for HMDB0040133 (Pectenotoxin 2 secoacid)

3D Structure for HMDB0040133 (Pectenotoxin 2 secoacid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra