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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:25 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033491

Secondary Accession Numbers

HMDB33491

Metabolite Identification

Common Name

Pectenotoxin 2

Description

Pectenotoxin 2 belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. Based on a literature review a significant number of articles have been published on Pectenotoxin 2.

Structure

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


  Mrv1652305221920162D          

 64 72  0  0  0  0            999 V2000
   10.3338    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7956    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7059    6.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    7.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7860    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229    7.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2101    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153    8.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3136    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096    8.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    4.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    7.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    7.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    7.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527    3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    7.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9388    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    5.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9865    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    7.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    5.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    7.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758    8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603    3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    7.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2422    2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    6.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    2.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9077    4.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3002    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576    5.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    8.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    4.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687    6.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1712    1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 26  1  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  2  0  0  0  0
 27  2  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28 14  1  0  0  0  0
 29  4  1  0  0  0  0
 30 24  1  0  0  0  0
 31  9  1  0  0  0  0
 31 29  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 25  1  0  0  0  0
 36 13  1  0  0  0  0
 37 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 40 33  1  0  0  0  0
 41 29  1  0  0  0  0
 42  5  1  0  0  0  0
 42 16  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43 18  1  0  0  0  0
 43 25  1  0  0  0  0
 44  7  1  0  0  0  0
 44 24  1  0  0  0  0
 44 40  1  0  0  0  0
 45 15  1  0  0  0  0
 45 17  1  0  0  0  0
 46 19  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 47 39  1  0  0  0  0
 48 30  2  0  0  0  0
 49 39  1  0  0  0  0
 50 40  1  0  0  0  0
 51 41  2  0  0  0  0
 52 47  1  0  0  0  0
 53 20  1  0  0  0  0
 53 47  1  0  0  0  0
 54 32  1  0  0  0  0
 54 37  1  0  0  0  0
 55 34  1  0  0  0  0
 55 41  1  0  0  0  0
 56 31  1  0  0  0  0
 56 45  1  0  0  0  0
 57 33  1  0  0  0  0
 57 45  1  0  0  0  0
 58 35  1  0  0  0  0
 58 46  1  0  0  0  0
 59 36  1  0  0  0  0
 59 42  1  0  0  0  0
 60 38  1  0  0  0  0
 60 44  1  0  0  0  0
 61 43  1  0  0  0  0
 61 46  1  0  0  0  0
 62 10  1  0  0  0  0
 63 11  1  0  0  0  0
 64 21  1  0  0  0  0
M  END

HMDB0033491
     RDKit          3D
Pectenotoxin 2
131139  0  0  0  0  0  0  0  0999 V2000
    1.0694    2.7111    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.6111    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    2.2634    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    2.6569   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.9453   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    2.6754   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    3.3217   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    4.1552    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    4.2064   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    4.1286   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.0985    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    2.3789    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926    2.1793    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    2.5685    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    2.6273    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7281    1.8596   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7468    2.1116   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5815    0.3864    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    0.0491    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.8444    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916   -1.4168    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029   -1.9002   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689   -3.1439    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -4.0430   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322   -2.8572    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326   -1.6801    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -1.0714    2.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -3.7566   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -4.2945   -1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.7449   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -2.8656   -1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -4.0027   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -3.7351   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -5.0747    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -5.1569    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -4.8239    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -3.7560   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -3.0122   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.7731   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.4707   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.1939   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.9942   -2.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -0.8859   -2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.2692   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.2352   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.9683   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7079    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    1.3193    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   -0.6324    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716   -0.6913    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070   -0.1711    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2065    1.2025    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2070    1.3886   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    1.3386   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    2.6819   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.4558    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.7438   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    2.2352   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    2.9152    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -3.0225    0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    2.2938   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    3.5935    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.7557    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.7480    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.6224    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.8513   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    4.6636   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.8216   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    4.4916   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    3.1146   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.6076   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.5662    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    4.7520    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    4.8987    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    5.2587   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    3.8768   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849    3.8173   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    5.1267   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    3.6183    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    1.7172    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    3.5083    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275    2.1643    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537    3.6964    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    2.6521   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6164    2.6883   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0486    1.1206   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1886   -0.2636   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524    0.2023    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    0.2733   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815   -2.0067   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346   -3.6837   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -5.0857   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -4.0009    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -3.7422    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.6129    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -4.6117    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -3.7417   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.7478   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -3.1197   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.9588   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -3.9441   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -4.9539   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -5.2929    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -5.9109   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -6.2066    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -4.5173    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -4.5311    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -5.7827    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -4.2666   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.0027    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -4.5677   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -3.2376    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -3.0956   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.0817   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -0.7656   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.7566   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    2.0551   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.1522    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911   -1.7314    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308   -0.0174    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065   -0.8418   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -0.0947    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199    2.0177    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9357    2.2039   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3597    0.4140   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.6352   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.8060   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4506    2.8574   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.2315    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    2.7710   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    3.7829    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 46 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 33 60  1  0
 16 61  1  0
 59  2  1  0
 12  7  1  0
 20 13  1  0
 26 21  1  0
 60 30  1  0
 61 13  1  0
 38 33  1  0
 57 44  1  0
 54 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  8 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 17 84  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  0
 18 88  1  0
 19 89  1  0
 21 90  1  0
 24 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 48118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 53126  1  0
 54127  1  0
 55128  1  0
 57129  1  0
 58130  1  0
 59131  1  0
M  END


  Mrv1652305221920162D          

 64 72  0  0  0  0            999 V2000
   10.3338    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7956    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7059    6.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    7.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7860    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229    7.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2101    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153    8.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3136    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096    8.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    4.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959    7.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    7.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    7.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527    3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    7.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9388    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    5.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9865    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    7.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    5.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    7.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758    8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603    3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    7.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2422    2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    6.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    2.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9077    4.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3002    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576    5.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    8.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6189    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    4.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687    6.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1712    1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 26  1  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  2  0  0  0  0
 27  2  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28 14  1  0  0  0  0
 29  4  1  0  0  0  0
 30 24  1  0  0  0  0
 31  9  1  0  0  0  0
 31 29  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 25  1  0  0  0  0
 36 13  1  0  0  0  0
 37 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 40 33  1  0  0  0  0
 41 29  1  0  0  0  0
 42  5  1  0  0  0  0
 42 16  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43 18  1  0  0  0  0
 43 25  1  0  0  0  0
 44  7  1  0  0  0  0
 44 24  1  0  0  0  0
 44 40  1  0  0  0  0
 45 15  1  0  0  0  0
 45 17  1  0  0  0  0
 46 19  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 47 39  1  0  0  0  0
 48 30  2  0  0  0  0
 49 39  1  0  0  0  0
 50 40  1  0  0  0  0
 51 41  2  0  0  0  0
 52 47  1  0  0  0  0
 53 20  1  0  0  0  0
 53 47  1  0  0  0  0
 54 32  1  0  0  0  0
 54 37  1  0  0  0  0
 55 34  1  0  0  0  0
 55 41  1  0  0  0  0
 56 31  1  0  0  0  0
 56 45  1  0  0  0  0
 57 33  1  0  0  0  0
 57 45  1  0  0  0  0
 58 35  1  0  0  0  0
 58 46  1  0  0  0  0
 59 36  1  0  0  0  0
 59 42  1  0  0  0  0
 60 38  1  0  0  0  0
 60 44  1  0  0  0  0
 61 43  1  0  0  0  0
 61 46  1  0  0  0  0
 62 10  1  0  0  0  0
 63 11  1  0  0  0  0
 64 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033491

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21-

> <INCHI_KEY>
PTKFEDGHUVZLPL-QSCLRLNNSA-N

> <FORMULA>
C47H70O14

> <MOLECULAR_WEIGHT>
859.0503

> <EXACT_MASS>
858.476556948

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.73985271844899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
5.402498722666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.959701871111879

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218226780133154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6547845591913735

> <JCHEM_POLAR_SURFACE_AREA>
177.89999999999995

> <JCHEM_REFRACTIVITY>
221.0918

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033491
     RDKit          3D
Pectenotoxin 2
131139  0  0  0  0  0  0  0  0999 V2000
    1.0694    2.7111    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.6111    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    2.2634    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    2.6569   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.9453   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    2.6754   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    3.3217   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    4.1552    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    4.2064   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    4.1286   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.0985    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      19.290   2.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.711   1.416   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.485   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.851  12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.377   3.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.353   9.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.619  14.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.001  15.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.696  14.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.861   4.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.925   5.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.642  16.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.760   6.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.585   7.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.551  16.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.727   5.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.111  16.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.547   6.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.987   6.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.411   8.512   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.136   3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.824   8.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.036   3.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.126  14.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.547  10.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.571   3.814   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.603   2.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.310   6.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.319  12.458   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.862  13.287   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.108  14.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.752   7.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.475  14.482   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.286   8.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.180  10.368   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.282   6.134   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.241   7.011   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.224  11.736   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.861   5.482   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.966  13.877   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.430  10.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.906   4.121   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.819   8.614   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.423  13.325   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.995  15.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.210   7.369   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.686   6.477   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.418  13.821   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.586   3.966   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.512  12.437   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.110  10.065   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.909   5.148   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.961   7.993   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.960   6.157   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.761  10.025   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      19.657  16.061   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.955  13.966   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.916   8.905   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.402   4.551   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.822  11.858   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.075   8.085   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0      20.853   3.492   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      22.143   4.855   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      17.566   1.752   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8    9   15                                                       
CONECT    9    8   31                                                       
CONECT   10   11   26   62                                                  
CONECT   11   10   32   63                                                  
CONECT   12   17   33                                                       
CONECT   13   16   36                                                       
CONECT   14   20   28                                                       
CONECT   15    8   45                                                       
CONECT   16   13   42                                                       
CONECT   17   12   45                                                       
CONECT   18   19   43                                                       
CONECT   19   18   46                                                       
CONECT   20   14   53                                                       
CONECT   21   26   27   64                                                  
CONECT   22   34   37                                                       
CONECT   23   27   42                                                       
CONECT   24   30   44                                                       
CONECT   25   35   43                                                       
CONECT   26    1   10   21                                                  
CONECT   27    2   21   23                                                  
CONECT   28    3   14   39                                                  
CONECT   29    4   31   41                                                  
CONECT   30   24   38   48                                                  
CONECT   31    9   29   56                                                  
CONECT   32   11   34   54                                                  
CONECT   33   12   40   57                                                  
CONECT   34   22   32   55                                                  
CONECT   35   25   38   58                                                  
CONECT   36   13   46   59                                                  
CONECT   37   22   47   54                                                  
CONECT   38   30   35   60                                                  
CONECT   39   28   47   49                                                  
CONECT   40   33   44   50                                                  
CONECT   41   29   51   55                                                  
CONECT   42    5   16   23   59                                             
CONECT   43    6   18   25   61                                             
CONECT   44    7   24   40   60                                             
CONECT   45   15   17   56   57                                             
CONECT   46   19   36   58   61                                             
CONECT   47   37   39   52   53                                             
CONECT   48   30                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
CONECT   51   41                                                            
CONECT   52   47                                                            
CONECT   53   20   47                                                       
CONECT   54   32   37                                                       
CONECT   55   34   41                                                       
CONECT   56   31   45                                                       
CONECT   57   33   45                                                       
CONECT   58   35   46                                                       
CONECT   59   36   42                                                       
CONECT   60   38   44                                                       
CONECT   61   43   46                                                       
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   21                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

COMPND    HMDB0033491
HETATM    1  C1  UNL     1       1.069   2.711   2.754  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.222   2.611   1.258  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.180   2.263   0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.073   2.657  -0.852  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.561   3.945  -1.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.510   2.675  -1.239  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.464   3.322  -0.326  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.927   4.155   0.771  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.399   4.206  -1.163  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.723   4.129  -0.453  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.485   3.098   0.607  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.345   2.379   0.253  1.00  0.00           O  
HETATM   13  C12 UNL     1      -5.693   2.179   0.653  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.571   2.568   1.801  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.951   2.627   1.146  1.00  0.00           C  
HETATM   16  C15 UNL     1      -7.728   1.860  -0.118  1.00  0.00           C  
HETATM   17  C16 UNL     1      -8.747   2.112  -1.180  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.581   0.386   0.211  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.116   0.049   0.001  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.299   0.844   0.782  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.892  -1.417   0.264  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.803  -1.900  -0.497  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.569  -3.144   0.082  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.717  -4.043  -0.283  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.532  -2.857   1.578  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.433  -1.680   1.646  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.721  -1.071   2.640  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.283  -3.757  -0.410  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.558  -4.294  -1.686  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.149  -2.745  -0.480  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.531  -2.866  -1.855  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.544  -4.003  -1.608  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.154  -3.735  -0.183  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.049  -5.075   0.526  1.00  0.00           C  
HETATM   35  C30 UNL     1       1.144  -5.157   1.440  1.00  0.00           C  
HETATM   36  C31 UNL     1       2.425  -4.824   0.666  1.00  0.00           C  
HETATM   37  C32 UNL     1       2.150  -3.756  -0.374  1.00  0.00           C  
HETATM   38  O6  UNL     1       1.031  -3.012  -0.085  1.00  0.00           O  
HETATM   39  C33 UNL     1       3.330  -2.773  -0.466  1.00  0.00           C  
HETATM   40  C34 UNL     1       4.627  -3.471  -0.176  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.406  -2.194  -1.832  1.00  0.00           C  
HETATM   42  O7  UNL     1       3.728  -2.994  -2.755  1.00  0.00           O  
HETATM   43  O8  UNL     1       3.142  -0.886  -2.047  1.00  0.00           O  
HETATM   44  C36 UNL     1       3.732   0.269  -1.586  1.00  0.00           C  
HETATM   45  C37 UNL     1       5.226   0.235  -1.438  1.00  0.00           C  
HETATM   46  C38 UNL     1       5.420   0.968  -0.128  1.00  0.00           C  
HETATM   47  C39 UNL     1       6.762   0.708   0.490  1.00  0.00           C  
HETATM   48  O9  UNL     1       6.771   1.319   1.743  1.00  0.00           O  
HETATM   49  O10 UNL     1       7.042  -0.632   0.674  1.00  0.00           O  
HETATM   50  C40 UNL     1       8.172  -0.691   1.521  1.00  0.00           C  
HETATM   51  C41 UNL     1       9.407  -0.171   0.808  1.00  0.00           C  
HETATM   52  C42 UNL     1       9.207   1.203   0.239  1.00  0.00           C  
HETATM   53  C43 UNL     1      10.207   1.389  -0.903  1.00  0.00           C  
HETATM   54  C44 UNL     1       7.837   1.339  -0.364  1.00  0.00           C  
HETATM   55  O11 UNL     1       7.557   2.682  -0.598  1.00  0.00           O  
HETATM   56  O12 UNL     1       4.372   0.456   0.635  1.00  0.00           O  
HETATM   57  C45 UNL     1       3.283   0.744  -0.227  1.00  0.00           C  
HETATM   58  C46 UNL     1       3.135   2.235  -0.250  1.00  0.00           C  
HETATM   59  C47 UNL     1       2.539   2.915   0.718  1.00  0.00           C  
HETATM   60  O13 UNL     1      -1.147  -3.022   0.434  1.00  0.00           O  
HETATM   61  O14 UNL     1      -6.440   2.294  -0.503  1.00  0.00           O  
HETATM   62  H1  UNL     1       1.616   3.593   3.094  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.028   2.756   3.070  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.481   1.748   3.174  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.573   1.622   1.010  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.410   1.851  -1.486  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.202   4.664  -1.692  1.00  0.00           H  
HETATM   68  H7  UNL     1       1.293   3.822  -2.121  1.00  0.00           H  
HETATM   69  H8  UNL     1       1.093   4.492  -0.496  1.00  0.00           H  
HETATM   70  H9  UNL     1      -1.555   3.115  -2.280  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.845   1.608  -1.401  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.784   3.566   1.725  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.044   4.752   0.552  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.732   4.899   1.056  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.053   5.259  -1.141  1.00  0.00           H  
HETATM   76  H15 UNL     1      -3.440   3.877  -2.205  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.485   3.817  -1.201  1.00  0.00           H  
HETATM   78  H17 UNL     1      -5.003   5.127  -0.005  1.00  0.00           H  
HETATM   79  H18 UNL     1      -4.368   3.618   1.581  1.00  0.00           H  
HETATM   80  H19 UNL     1      -6.642   1.717   2.538  1.00  0.00           H  
HETATM   81  H20 UNL     1      -6.302   3.508   2.290  1.00  0.00           H  
HETATM   82  H21 UNL     1      -8.727   2.164   1.791  1.00  0.00           H  
HETATM   83  H22 UNL     1      -8.154   3.696   0.944  1.00  0.00           H  
HETATM   84  H23 UNL     1      -8.248   2.652  -2.008  1.00  0.00           H  
HETATM   85  H24 UNL     1      -9.616   2.688  -0.847  1.00  0.00           H  
HETATM   86  H25 UNL     1      -9.049   1.121  -1.616  1.00  0.00           H  
HETATM   87  H26 UNL     1      -8.189  -0.264  -0.426  1.00  0.00           H  
HETATM   88  H27 UNL     1      -7.852   0.202   1.284  1.00  0.00           H  
HETATM   89  H28 UNL     1      -5.885   0.273  -1.071  1.00  0.00           H  
HETATM   90  H29 UNL     1      -6.781  -2.007  -0.026  1.00  0.00           H  
HETATM   91  H30 UNL     1      -6.235  -3.684  -1.213  1.00  0.00           H  
HETATM   92  H31 UNL     1      -5.445  -5.086  -0.443  1.00  0.00           H  
HETATM   93  H32 UNL     1      -6.484  -4.001   0.528  1.00  0.00           H  
HETATM   94  H33 UNL     1      -4.951  -3.742   2.090  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.502  -2.613   1.904  1.00  0.00           H  
HETATM   96  H35 UNL     1      -3.056  -4.612   0.236  1.00  0.00           H  
HETATM   97  H36 UNL     1      -4.284  -3.742  -2.105  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.548  -1.748  -0.260  1.00  0.00           H  
HETATM   99  H38 UNL     1      -2.267  -3.120  -2.632  1.00  0.00           H  
HETATM  100  H39 UNL     1      -0.946  -1.959  -2.052  1.00  0.00           H  
HETATM  101  H40 UNL     1       0.311  -3.944  -2.309  1.00  0.00           H  
HETATM  102  H41 UNL     1      -1.084  -4.954  -1.653  1.00  0.00           H  
HETATM  103  H42 UNL     1      -0.945  -5.293   1.147  1.00  0.00           H  
HETATM  104  H43 UNL     1       0.023  -5.911  -0.210  1.00  0.00           H  
HETATM  105  H44 UNL     1       1.205  -6.207   1.793  1.00  0.00           H  
HETATM  106  H45 UNL     1       1.040  -4.517   2.334  1.00  0.00           H  
HETATM  107  H46 UNL     1       3.170  -4.531   1.408  1.00  0.00           H  
HETATM  108  H47 UNL     1       2.749  -5.783   0.206  1.00  0.00           H  
HETATM  109  H48 UNL     1       2.115  -4.267  -1.359  1.00  0.00           H  
HETATM  110  H49 UNL     1       3.194  -2.003   0.322  1.00  0.00           H  
HETATM  111  H50 UNL     1       4.569  -4.568  -0.342  1.00  0.00           H  
HETATM  112  H51 UNL     1       5.014  -3.238   0.853  1.00  0.00           H  
HETATM  113  H52 UNL     1       5.393  -3.096  -0.881  1.00  0.00           H  
HETATM  114  H53 UNL     1       3.517   1.082  -2.343  1.00  0.00           H  
HETATM  115  H54 UNL     1       5.655  -0.766  -1.340  1.00  0.00           H  
HETATM  116  H55 UNL     1       5.743   0.757  -2.278  1.00  0.00           H  
HETATM  117  H56 UNL     1       5.335   2.055  -0.305  1.00  0.00           H  
HETATM  118  H57 UNL     1       6.248   2.152   1.777  1.00  0.00           H  
HETATM  119  H58 UNL     1       8.391  -1.731   1.822  1.00  0.00           H  
HETATM  120  H59 UNL     1       8.031  -0.017   2.408  1.00  0.00           H  
HETATM  121  H60 UNL     1       9.706  -0.842  -0.018  1.00  0.00           H  
HETATM  122  H61 UNL     1      10.200  -0.095   1.582  1.00  0.00           H  
HETATM  123  H62 UNL     1       9.420   2.018   0.965  1.00  0.00           H  
HETATM  124  H63 UNL     1       9.936   2.204  -1.573  1.00  0.00           H  
HETATM  125  H64 UNL     1      10.360   0.414  -1.436  1.00  0.00           H  
HETATM  126  H65 UNL     1      11.196   1.635  -0.442  1.00  0.00           H  
HETATM  127  H66 UNL     1       7.866   0.806  -1.350  1.00  0.00           H  
HETATM  128  H67 UNL     1       7.451   2.857  -1.578  1.00  0.00           H  
HETATM  129  H68 UNL     1       2.367   0.232   0.057  1.00  0.00           H  
HETATM  130  H69 UNL     1       3.545   2.771  -1.111  1.00  0.00           H  
HETATM  131  H70 UNL     1       3.055   3.783   1.167  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    3   59
CONECT    3    4   65
CONECT    4    5    6   66
CONECT    5   67   68   69
CONECT    6    7   70   71
CONECT    7    8    9   12
CONECT    8   72   73   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   13   79
CONECT   13   14   20   61
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   18   61
CONECT   17   84   85   86
CONECT   18   19   87   88
CONECT   19   20   21   89
CONECT   21   22   26   90
CONECT   22   23
CONECT   23   24   25   28
CONECT   24   91   92   93
CONECT   25   26   94   95
CONECT   26   27   27
CONECT   28   29   30   96
CONECT   29   97
CONECT   30   31   60   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34   38   60
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38   39  109
CONECT   39   40   41  110
CONECT   40  111  112  113
CONECT   41   42   42   43
CONECT   43   44
CONECT   44   45   57  114
CONECT   45   46  115  116
CONECT   46   47   56  117
CONECT   47   48   49   54
CONECT   48  118
CONECT   49   50
CONECT   50   51  119  120
CONECT   51   52  121  122
CONECT   52   53   54  123
CONECT   53  124  125  126
CONECT   54   55  127
CONECT   55  128
CONECT   56   57
CONECT   57   58  129
CONECT   58   59   59  130
CONECT   59  131
END

HMDB0033491
     RDKit          3D
Pectenotoxin 2
131139  0  0  0  0  0  0  0  0999 V2000
    1.0694    2.7111    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.6111    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    2.2634    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    2.6569   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    3.9453   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    2.6754   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    3.3217   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    4.1552    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    4.2064   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    4.1286   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.0985    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    2.3789    0.2529 O   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

Not Available

Chemical Formula

C₄₇H₇₀O₁₄

Average Molecular Weight

859.0503

Monoisotopic Molecular Weight

858.476556948

IUPAC Name

(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione

Traditional Name

CAS Registry Number

97564-91-5

SMILES

[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3

InChI Identifier

InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10-,26-21-

InChI Key

PTKFEDGHUVZLPL-QSCLRLNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
Ketal
Oxepane
Meta-dioxane
3-furanone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033491)

Mollusks (FooDB: FOOD00868)

Process

Not Available

Role

Not Available

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	0.01 g/L	ALOGPS
logP	3	ALOGPS
logP	5.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	221.09 m³·mol⁻¹	ChemAxon
Polarizability	91.74 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	323.79	30932474
DeepCCS	[M+Na]+	297.974	30932474
AllCCS	[M+H]+	275.0	32859911
AllCCS	[M+H-H2O]+	274.2	32859911
AllCCS	[M+NH4]+	275.6	32859911
AllCCS	[M+Na]+	275.8	32859911
AllCCS	[M-H]-	284.0	32859911
AllCCS	[M+Na-2H]-	290.9	32859911
AllCCS	[M+HCOO]-	298.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pectenotoxin 2	[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3	5423.1	Standard polar	33892256
Pectenotoxin 2	[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3	5467.2	Standard non polar	33892256
Pectenotoxin 2	[H]\C1=C(/[H])\C(\C)=C([H])/C(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(OC14)C1(O)OCCC(C)C1O)O2)O3	5570.1	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 10V, Positive-QTOF	splash10-0a4i-3200000290-b88ebe3ad2eb95713b52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 20V, Positive-QTOF	splash10-0g29-1912051130-deaffc3386fb2d9a73ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 40V, Positive-QTOF	splash10-0kh0-9100001200-b18c16f0ba5603542ff8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 10V, Negative-QTOF	splash10-052r-9100000050-00b7b2ec06ff2c88a8ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 20V, Negative-QTOF	splash10-0pbi-9200201050-a00a37b6968f998b3544	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 40V, Negative-QTOF	splash10-0udr-9110001000-4f341ea4d7705feb6dba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 10V, Positive-QTOF	splash10-0a4i-0000000090-ec4e567f5fb119f9950f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 20V, Positive-QTOF	splash10-0a4i-0000000090-9deddde978a9e35e62e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 40V, Positive-QTOF	splash10-0a4j-3300005190-231bcf26c63c4b94bd1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 10V, Negative-QTOF	splash10-0a4i-0200000290-f22b41d64ef5163d29c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 20V, Negative-QTOF	splash10-056r-1400000980-9ec3c6d52ca4afb79e14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pectenotoxin 2 40V, Negative-QTOF	splash10-0a6r-0100002950-872885b2151c3b8c9ed1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB011539

KNApSAcK ID

C00057718

Chemspider ID

4712650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5821912

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 (HMDB0033491)

MOL for HMDB0033491 (Pectenotoxin 2)

3D MOL for HMDB0033491 (Pectenotoxin 2)

3D SDF for HMDB0033491 (Pectenotoxin 2)

3D-SDF for HMDB0033491 (Pectenotoxin 2)

PDB for HMDB0033491 (Pectenotoxin 2)

3D PDB for HMDB0033491 (Pectenotoxin 2)

SMILES for HMDB0033491 (Pectenotoxin 2)

INCHI for HMDB0033491 (Pectenotoxin 2)

Structure for HMDB0033491 (Pectenotoxin 2)

3D Structure for HMDB0033491 (Pectenotoxin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra