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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:52 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030925

Secondary Accession Numbers

HMDB30925

Metabolite Identification

Common Name

Melissic acid A

Description

Melissic acid A, also known as melissate or CH3-[CH2]28-COOH, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a small amount of articles have been published on Melissic acid A.

Structure

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


  Mrv1652309272007332D          

 32 31  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6883 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4048 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1193 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.8359 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 28  1  0  0  0  0
M  END

HMDB0030925
     RDKit          3D
Melissic acid A
 92 91  0  0  0  0  0  0  0  0999 V2000
   11.9894   -0.5326   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.6785   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -0.0535   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    1.3770   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612    2.2662   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    2.0771    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    0.8164    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.4897    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.5000    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    1.1074   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.2006   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.3283    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    0.6908    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.5000    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.4751    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.3652    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0059    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.1215    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5679    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.8055   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -3.2525   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -3.5424    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -2.7242    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858   -3.0157    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -2.2501    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -0.7736    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244   -0.3776   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.1133   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4065    1.8706   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1876    3.3439   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933    3.8216   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    4.1800   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    0.4675   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598   -0.7888    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935   -1.2617   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451   -0.2098   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -1.7565   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -0.6911   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -0.2036   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2235    1.8192   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    1.5038   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.3058   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    3.3300   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    2.9876    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    2.1018    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.9686    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.0142    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.3768   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.4969    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.5197   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.5965    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.9410   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.0155   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.0106   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.3781   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.3123    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.3257    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    1.7023    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.6118   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.5327    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.5598    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.5309    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.3403    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.6357    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.0617    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.7662    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.2927    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.0135   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.6065    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -2.2085   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7219    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.6606   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.0963   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -3.4606   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -3.8536   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.5020    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -4.6179    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -2.9692    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -1.6488    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8107   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204   -4.1247    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712   -2.5506    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8503   -2.5267   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7525   -0.2919    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -0.5135    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3040   -0.6639   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.8733   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599    1.4301   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    1.2895   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6632    1.6973    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    1.6096   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5440    4.3487    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 32 92  1  0
M  END


  Mrv1652309272007332D          

 32 31  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6883 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4048 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1193 9998.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.8359 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030925

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

> <INCHI_KEY>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

> <FORMULA>
C30H60O2

> <MOLECULAR_WEIGHT>
452.7962

> <EXACT_MASS>
452.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41669543451202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontanoic acid

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
12.480544087666669

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
141.49760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030925
     RDKit          3D
Melissic acid A
 92 91  0  0  0  0  0  0  0  0999 V2000
   11.9894   -0.5326   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.6785   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -0.0535   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    1.3770   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612    2.2662   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    2.0771    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    0.8164    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.4897    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.5000    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    1.1074   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.2006   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.3283    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    0.6908    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.5000    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.4751    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.3652    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0059    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.1215    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5679    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.8055   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -3.2525   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -3.5424    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -2.7242    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858   -3.0157    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -2.2501    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -0.7736    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244   -0.3776   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.1133   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4065    1.8706   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1876    3.3439   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933    3.8216   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    4.1800   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    0.4675   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598   -0.7888    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935   -1.2617   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451   -0.2098   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -1.7565   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -0.6911   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -0.2036   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2235    1.8192   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    1.5038   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.3058   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    3.3300   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    2.9876    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    2.1018    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.9686    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.0142    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.3768   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.4969    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.5197   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.5965    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.9410   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.0155   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.0106   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.3781   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.3123    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.3257    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    1.7023    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.6118   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.5327    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.5598    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.5309    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.3403    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.6357    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.0617    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.7662    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.2927    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.0135   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.6065    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -2.2085   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7219    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.6606   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.0963   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -3.4606   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -3.8536   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.5020    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -4.6179    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -2.9692    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -1.6488    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8107   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204   -4.1247    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712   -2.5506    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8503   -2.5267   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7525   -0.2919    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -0.5135    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3040   -0.6639   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.8733   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599    1.4301   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    1.2895   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6632    1.6973    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    1.6096   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5440    4.3487    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 32 92  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8628663.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.1978663.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5318663.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8668663.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2008663.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5368663.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8688663.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2048663.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5368663.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8728663.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2088663.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5408663.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8768663.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2158663.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5478663.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8838663.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2158663.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8657.5288663.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8656.1948663.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8654.8598663.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8653.5248663.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8652.1868663.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8650.8528663.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8649.5188663.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8648.1838663.832   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8646.8488663.064   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8648.1838665.373   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8681.5518663.064   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8682.8858663.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8684.2228663.064   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8685.5568663.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8686.8948663.064   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   28                                                       
CONECT   18    1   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   29   17                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0030925
HETATM    1  C1  UNL     1      11.989  -0.533  -0.610  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.902  -0.679  -1.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.588  -0.054  -1.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.837   1.377  -0.895  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.761   2.266  -0.443  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.092   2.077   0.858  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.376   0.816   1.087  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.290   0.490   0.098  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.200   1.500   0.049  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.172   1.107  -0.964  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.502  -0.201  -0.741  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.767  -0.328   0.547  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.656   0.691   0.704  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.949   0.500   2.042  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.158   1.475   2.269  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.210   1.365   1.208  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.799  -0.006   1.185  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.890  -0.121   0.110  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.393  -1.568   0.198  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.486  -1.805  -0.826  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.924  -3.253  -0.686  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.454  -3.542   0.667  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.659  -2.724   1.028  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.786  -3.016   0.088  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.016  -2.250   0.468  1.00  0.00           C  
HETATM   26  C26 UNL     1      -8.785  -0.774   0.416  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.424  -0.378  -0.997  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.174   1.113  -1.127  1.00  0.00           C  
HETATM   29  C29 UNL     1      -9.406   1.871  -0.735  1.00  0.00           C  
HETATM   30  C30 UNL     1      -9.188   3.344  -0.855  1.00  0.00           C  
HETATM   31  O1  UNL     1      -8.093   3.822  -1.236  1.00  0.00           O  
HETATM   32  O2  UNL     1     -10.230   4.180  -0.534  1.00  0.00           O  
HETATM   33  H1  UNL     1      12.466   0.467  -0.597  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.660  -0.789   0.419  1.00  0.00           H  
HETATM   35  H3  UNL     1      12.794  -1.262  -0.867  1.00  0.00           H  
HETATM   36  H4  UNL     1      11.245  -0.210  -2.573  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.754  -1.757  -1.834  1.00  0.00           H  
HETATM   38  H6  UNL     1       9.257  -0.691  -0.341  1.00  0.00           H  
HETATM   39  H7  UNL     1       8.875  -0.204  -1.995  1.00  0.00           H  
HETATM   40  H8  UNL     1      10.223   1.819  -1.871  1.00  0.00           H  
HETATM   41  H9  UNL     1      10.719   1.504  -0.202  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.988   2.306  -1.295  1.00  0.00           H  
HETATM   43  H11 UNL     1       9.198   3.330  -0.526  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.497   2.988   1.167  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.933   2.102   1.637  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.792   0.969   2.088  1.00  0.00           H  
HETATM   47  H15 UNL     1       8.029  -0.014   1.333  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.737   0.377  -0.905  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.825  -0.497   0.353  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.550   2.520  -0.222  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.785   1.596   1.076  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.439   1.941  -1.168  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.727   1.016  -1.946  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.257  -1.011  -0.789  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.849  -0.378  -1.631  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.469  -0.312   1.393  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.277  -1.326   0.562  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.116   1.702   0.736  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.906   0.612  -0.081  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.562  -0.533   2.098  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.697   0.560   2.881  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.224   2.531   2.246  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.574   1.340   3.289  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.798   1.636   0.219  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.045   2.062   1.484  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.033  -0.766   0.906  1.00  0.00           H  
HETATM   67  H35 UNL     1      -2.229  -0.293   2.153  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.415   0.014  -0.892  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.686   0.606   0.271  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.533  -2.208  -0.070  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.743  -1.722   1.225  1.00  0.00           H  
HETATM   72  H40 UNL     1      -4.064  -1.661  -1.832  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.297  -1.096  -0.640  1.00  0.00           H  
HETATM   74  H42 UNL     1      -5.665  -3.461  -1.456  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.987  -3.854  -0.844  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.679  -3.502   1.466  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.791  -4.618   0.659  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.934  -2.969   2.079  1.00  0.00           H  
HETATM   79  H47 UNL     1      -6.383  -1.649   1.035  1.00  0.00           H  
HETATM   80  H48 UNL     1      -7.459  -2.811  -0.948  1.00  0.00           H  
HETATM   81  H49 UNL     1      -8.020  -4.125   0.079  1.00  0.00           H  
HETATM   82  H50 UNL     1      -9.371  -2.551   1.486  1.00  0.00           H  
HETATM   83  H51 UNL     1      -9.850  -2.527  -0.225  1.00  0.00           H  
HETATM   84  H52 UNL     1      -9.752  -0.292   0.724  1.00  0.00           H  
HETATM   85  H53 UNL     1      -7.997  -0.514   1.156  1.00  0.00           H  
HETATM   86  H54 UNL     1      -9.304  -0.664  -1.631  1.00  0.00           H  
HETATM   87  H55 UNL     1      -7.523  -0.873  -1.373  1.00  0.00           H  
HETATM   88  H56 UNL     1      -7.260   1.430  -0.618  1.00  0.00           H  
HETATM   89  H57 UNL     1      -8.035   1.290  -2.233  1.00  0.00           H  
HETATM   90  H58 UNL     1      -9.663   1.697   0.332  1.00  0.00           H  
HETATM   91  H59 UNL     1     -10.222   1.610  -1.429  1.00  0.00           H  
HETATM   92  H60 UNL     1     -10.544   4.349   0.424  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   31   32
CONECT   32   92
END

HMDB0030925
     RDKit          3D
Melissic acid A
 92 91  0  0  0  0  0  0  0  0999 V2000
   11.9894   -0.5326   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.6785   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -0.0535   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    1.3770   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7612    2.2662   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    2.0771    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    0.8164    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.4897    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    1.5000    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    1.1074   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.2006   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.3283    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    0.6908    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.5000    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.4751    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.3652    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.0059    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.1215    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.5679    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.8055   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -3.2525   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -3.5424    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -2.7242    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7858   -3.0157    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0163   -2.2501    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   -0.7736    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244   -0.3776   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1738    1.1133   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4065    1.8706   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1876    3.3439   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0933    3.8216   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    4.1800   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663    0.4675   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598   -0.7888    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935   -1.2617   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451   -0.2098   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -1.7565   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -0.6911   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -0.2036   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2235    1.8192   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    1.5038   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.3058   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    3.3300   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    2.9876    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    2.1018    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.9686    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -0.0142    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.3768   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.4969    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.5197   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.5965    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.9410   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.0155   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.0106   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.3781   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.3123    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.3257    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    1.7023    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.6118   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.5327    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.5598    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.5309    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.3403    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.6357    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.0617    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -0.7662    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.2927    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.0135   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    0.6065    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -2.2085   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.7219    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -1.6606   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.0963   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -3.4606   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -3.8536   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.5020    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -4.6179    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -2.9692    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -1.6488    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -2.8107   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204   -4.1247    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712   -2.5506    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8503   -2.5267   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7525   -0.2919    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970   -0.5135    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3040   -0.6639   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.8733   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599    1.4301   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    1.2895   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6632    1.6973    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    1.6096   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5440    4.3487    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 32 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Triacontanoic acid	ChEBI
CH3-[CH2]28-COOH	ChEBI
Melissic acid	ChEBI
Myricic acid	ChEBI
N-Triacontanoic acid	ChEBI
Triacontansaeure	ChEBI
Triacontoic acid	ChEBI
1-Triacontanoate	Generator
Melissate	Generator
Myricate	Generator
N-Triacontanoate	Generator
Triacontoate	Generator
Melissate a	Generator
Melissic acid,synthetic	HMDB
Triacontanoic acid	PhytoBank
FA(30:0)	PhytoBank

Chemical Formula

C₃₀H₆₀O₂

Average Molecular Weight

452.7962

Monoisotopic Molecular Weight

452.459331164

IUPAC Name

triacontanoic acid

Traditional Name

triacontanoic acid

CAS Registry Number

506-50-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

InChI Key

VHOCUJPBKOZGJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:31003 )
straight-chain saturated fatty acid (CHEBI:31003 )
Straight chain fatty acids (LMFA01010030 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0030925)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030925)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030925)

Source

Endogenous

Endogenous (HMDB: HMDB0030925)

Plant

Plant (HMDB: HMDB0030925)

Animal

Animal (HMDB: HMDB0030925)

Exogenous

Food

Food (HMDB: HMDB0030925)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030925)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030925)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030925)

Lipid metabolism pathway (HMDB: HMDB0030925)

Cellular process

Cell signaling (HMDB: HMDB0030925)

Biochemical process

Lipid transport (HMDB: HMDB0030925)

Role

Biological role

Energy source (HMDB: HMDB0030925)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030925)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	93.5 - 94 °C	Not Available
Boiling Point	441.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5.4e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	14.590 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.31	ALOGPS
logP	12.48	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	141.5 m³·mol⁻¹	ChemAxon
Polarizability	64.42 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	223.701	31661259
DarkChem	[M-H]-	222.762	31661259
DeepCCS	[M+H]+	214.317	30932474
DeepCCS	[M-H]-	211.766	30932474
DeepCCS	[M-2H]-	244.969	30932474
DeepCCS	[M+Na]+	220.66	30932474
AllCCS	[M+H]+	238.9	32859911
AllCCS	[M+H-H2O]+	237.2	32859911
AllCCS	[M+NH4]+	240.5	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	217.9	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	224.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.22 minutes	32390414
Predicted by Siyang on May 30, 2022	39.1781 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4728.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1154.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	426.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	581.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	899.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1651.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1601.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3668.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	949.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2996.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1404.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	822.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1209.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	919.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melissic acid A	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4631.0	Standard polar	33892256
Melissic acid A	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3259.6	Standard non polar	33892256
Melissic acid A	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3367.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melissic acid A,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3425.5	Semi standard non polar	33892256
Melissic acid A,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3697.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Melissic acid A GC-MS (1 TMS)	splash10-015a-3900010000-e892c2d5432327bf990f	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized)	splash10-015a-3900010000-e892c2d5432327bf990f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7970000000-6db178486f3fa974c332	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melissic acid A GC-MS (1 TMS) - 70eV, Positive	splash10-05g0-9660020000-d10982c61d5001388d12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 10V, Positive-QTOF	splash10-000i-0000900000-b4248abbbdd241c889d3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 20V, Positive-QTOF	splash10-0a4u-3446900000-00cbf492df37f7751e6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 40V, Positive-QTOF	splash10-0006-6984000000-aa8a2b9069aefdacebfd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 10V, Negative-QTOF	splash10-0udi-0000900000-a332364d4a05f01d9248	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 20V, Negative-QTOF	splash10-0zgi-1000900000-a0a44141ff63ef4ebcc9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 40V, Negative-QTOF	splash10-0a4l-9111200000-df42f5cb7b5c4cfb7fc8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 10V, Positive-QTOF	splash10-0udr-2001900000-9f8b0d00383e4d26544a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 20V, Positive-QTOF	splash10-052r-9007800000-2f0bc94834eac74fd457	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 40V, Positive-QTOF	splash10-0a4l-9000000000-7ea23ffcdf5a82d045ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 10V, Negative-QTOF	splash10-0udi-0000900000-e213a4ce98c0999b3c22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 20V, Negative-QTOF	splash10-0ue9-1000900000-1025060e3536ad5e12d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melissic acid A 40V, Negative-QTOF	splash10-0006-9001200000-3402ee38f44c23aec6d9	2021-09-24	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

FDB002893

KNApSAcK ID

C00051531

Chemspider ID

10039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10471

PDB ID

Not Available

ChEBI ID

31003

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1291721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Melissic acid A (HMDB0030925)

MOL for HMDB0030925 (Melissic acid A)

3D MOL for HMDB0030925 (Melissic acid A)

3D SDF for HMDB0030925 (Melissic acid A)

3D-SDF for HMDB0030925 (Melissic acid A)

PDB for HMDB0030925 (Melissic acid A)

3D PDB for HMDB0030925 (Melissic acid A)

SMILES for HMDB0030925 (Melissic acid A)

INCHI for HMDB0030925 (Melissic acid A)

Structure for HMDB0030925 (Melissic acid A)

3D Structure for HMDB0030925 (Melissic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra