Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:20 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030512

Secondary Accession Numbers

HMDB30512

Metabolite Identification

Common Name

Momoridcin

Description

Momoridcin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Momoridcin.

Structure

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


  Mrv0541 02241210402D          

 34 38  0  0  0  0            999 V2000
   -2.1566   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0030512
     RDKit          3D
Momoridcin
 84 88  0  0  0  0  0  0  0  0999 V2000
    2.1423   -1.1072    3.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.8985    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.4312    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.8030    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1986    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.4157    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9690    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.2885   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    1.3817    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1452    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    0.2067    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.5943    1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.3049   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.5981   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -0.8051   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.1100   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.3708   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.7395   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -1.0495    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.5047    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.4564    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -2.7029    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.0637   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.2973   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.9591   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.8232   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.3155   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.0184    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2977    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.4335    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.7284    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.4083    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    2.4318   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.0990   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.1172    3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.9493    3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1632    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4005    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    2.1068    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.5338   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.1260   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.6009   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    2.2057   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.5003    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.9918    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    2.0893    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.7675    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7074   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    2.4749   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.4900   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.7530   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -0.8326   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4582   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    0.3758   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.8206   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -1.9133   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.8295   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.3455   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.2503    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -2.6350    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.1378    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -3.1570    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.5702    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.5046    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.4389   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -3.0180   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -2.7526    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -2.9892   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.6859   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.9182   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.1769   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.5347    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -1.6993   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.5384   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2080    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    1.4838    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    2.8580    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    3.6079    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.6333   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    1.8969    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    3.3738   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.7364   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.9804   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.2956   -0.8730 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  2  0
  5  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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 21  3  1  0
 34 25  1  0
 34  3  1  0
 19  6  1  0
 16  7  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
M  END


  Mrv0541 02241210402D          

 34 38  0  0  0  0            999 V2000
   -2.1566   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030512

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3

> <INCHI_KEY>
SUQFTOPYIBMCAU-UHFFFAOYSA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.7269

> <EXACT_MASS>
470.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.491267902276675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
6.434215112999999

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.915889291075853

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095579435723302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756990681632952

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
139.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030512
     RDKit          3D
Momoridcin
 84 88  0  0  0  0  0  0  0  0999 V2000
    2.1423   -1.1072    3.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.8985    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.4312    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.8030    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1986    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.4157    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9690    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.2885   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    1.3817    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1452    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    0.2067    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.5943    1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.3049   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.5981   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -0.8051   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.1100   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.3708   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.7395   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -1.0495    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.5047    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.4564    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -2.7029    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.0637   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.2973   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.9591   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.8232   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.3155   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.0184    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2977    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.4335    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.7284    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.4083    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    2.4318   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.0990   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.1172    3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.9493    3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1632    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4005    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    2.1068    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.5338   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.1260   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.6009   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    2.2057   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.5003    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.9918    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    2.0893    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.7675    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7074   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    2.4749   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.4900   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.7530   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -0.8326   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4582   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    0.3758   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.8206   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -1.9133   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.8295   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.3455   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.2503    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -2.6350    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.1378    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -3.1570    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.5702    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.5046    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.4389   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -3.0180   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -2.7526    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -2.9892   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.6859   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.9182   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.1769   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.5347    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -1.6993   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.5384   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2080    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    1.4838    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    2.8580    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    3.6079    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.6333   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    1.8969    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    3.3738   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.7364   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.9804   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.2956   -0.8730 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  2  0
  5  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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 21  3  1  0
 34 25  1  0
 34  3  1  0
 19  6  1  0
 16  7  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.026  -3.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.365  -3.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.365  -1.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.026  -0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.689  -1.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.689  -3.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.352  -0.858   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.018  -1.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.018  -3.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.352  -3.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.352   0.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.018   1.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.316   0.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.316  -0.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.640   1.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971   0.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.971  -0.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.640  -1.627   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.640   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.971   3.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.300   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.300   1.446   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.707  -3.949   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.800  -5.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.251  -5.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.689  -0.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.018  -0.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.316  -2.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.264   2.120   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.300  -0.099   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.707   0.277   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.971   5.291   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.316   3.743   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.232   2.520   0.000  0.00  0.00           C+0
CONECT    1    2    6   24   25                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   26                                             
CONECT    6    1    5   10                                                  
CONECT    7    5    8   11                                                  
CONECT    8    7    9   14   27                                             
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   29                                             
CONECT   14    8   13   18   28                                             
CONECT   15   13   16   19                                                  
CONECT   16   15   17   22   30                                             
CONECT   17   16   18                                                       
CONECT   18   14   17                                                       
CONECT   19   15   20   33                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   16   21                                                       
CONECT   23    2                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27    8                                                            
CONECT   28   14                                                            
CONECT   29   13   34                                                       
CONECT   30   16   31                                                       
CONECT   31   30                                                            
CONECT   32   20                                                            
CONECT   33   19                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0030512
HETATM    1  C1  UNL     1       2.142  -1.107   3.322  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.332  -0.898   2.027  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.361  -0.431   1.185  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.736   0.803   1.757  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.438   1.199   1.311  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.109   0.416   0.263  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.516   0.969   0.062  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.278   2.288  -0.716  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.094   1.382   1.355  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.550   1.145   1.564  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.199   0.207   0.649  1.00  0.00           C  
HETATM   12  O2  UNL     1      -6.011  -0.594   1.025  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.791   0.305  -0.775  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.286   1.598  -1.347  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.442  -0.805  -1.607  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.321   0.110  -0.836  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.082  -1.371  -0.767  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.618  -1.740  -0.660  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.035  -1.049   0.557  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.850  -1.505   1.717  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.406  -1.456   0.771  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.340  -2.703   1.655  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.964  -2.064  -0.544  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.441  -2.297  -0.386  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.195  -0.959  -0.495  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.432  -0.823  -2.004  1.00  0.00           C  
HETATM   27  O3  UNL     1       4.122   0.316  -2.350  1.00  0.00           O  
HETATM   28  C25 UNL     1       4.499  -1.018   0.184  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.165   0.298   0.420  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.285   1.434   0.732  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.991   2.728   0.363  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.869   1.408   0.296  1.00  0.00           C  
HETATM   33  C30 UNL     1       2.728   2.432  -0.850  1.00  0.00           C  
HETATM   34  C31 UNL     1       2.241   0.099  -0.016  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.809  -0.117   3.785  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.657  -1.949   3.757  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.213  -1.163   3.782  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.171   1.401   2.556  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.904   2.107   1.721  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.676   0.534  -0.752  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.854   3.126  -0.281  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.228   2.601  -0.704  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.585   2.206  -1.764  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.970   2.500   1.554  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.521   0.992   2.250  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.172   2.089   1.535  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.724   0.767   2.615  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.953   1.707  -2.407  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.119   2.475  -0.721  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.411   1.490  -1.425  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.497  -1.753  -1.074  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.975  -0.833  -2.592  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.503  -0.458  -1.782  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.036   0.376  -1.905  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.397  -1.821  -1.762  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.738  -1.913  -0.059  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.561  -2.829  -0.619  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.180  -1.346  -1.625  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.933  -1.250   1.651  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.903  -2.635   1.653  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.537  -1.138   2.704  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.328  -3.157   1.846  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.156  -2.570   2.604  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.176  -3.505   1.028  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.800  -1.439  -1.408  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.467  -3.018  -0.684  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.776  -2.753   0.532  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.741  -2.989  -1.216  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.040  -1.686  -2.378  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.458  -0.918  -2.552  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.581   0.177  -3.193  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.393  -1.535   1.159  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.158  -1.699  -0.428  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.720   0.538  -0.537  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.983   0.208   1.167  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.248   1.484   1.870  1.00  0.00           H  
HETATM   77  H43 UNL     1       5.797   2.858   1.144  1.00  0.00           H  
HETATM   78  H44 UNL     1       4.357   3.608   0.434  1.00  0.00           H  
HETATM   79  H45 UNL     1       5.566   2.633  -0.582  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.219   1.897   1.084  1.00  0.00           H  
HETATM   81  H47 UNL     1       2.244   3.374  -0.495  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.676   2.736  -1.277  1.00  0.00           H  
HETATM   83  H49 UNL     1       2.102   1.980  -1.647  1.00  0.00           H  
HETATM   84  H50 UNL     1       1.580   0.296  -0.873  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4   21   34
CONECT    4    5    5   38
CONECT    5    6   39
CONECT    6    7   19   40
CONECT    7    8    9   16
CONECT    8   41   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   12   13
CONECT   13   14   15   16
CONECT   14   48   49   50
CONECT   15   51   52   53
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   21
CONECT   20   59   60   61
CONECT   21   22   23
CONECT   22   62   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   28   34
CONECT   26   27   69   70
CONECT   27   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   32   76
CONECT   31   77   78   79
CONECT   32   33   34   80
CONECT   33   81   82   83
CONECT   34   84
END

HMDB0030512
     RDKit          3D
Momoridcin
 84 88  0  0  0  0  0  0  0  0999 V2000
    2.1423   -1.1072    3.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.8985    2.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.4312    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.8030    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1986    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.4157    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9690    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.2885   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    1.3817    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1452    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    0.2067    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.5943    1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.3049   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.5981   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -0.8051   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.1100   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -1.3708   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.7395   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -1.0495    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.5047    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.4564    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -2.7029    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.0637   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.2973   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.9591   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.8232   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.3155   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.0184    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2977    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.4335    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.7284    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.4083    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    2.4318   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.0990   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.1172    3.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.9493    3.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1632    3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    1.4005    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    2.1068    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.5338   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.1260   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    2.6009   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    2.2057   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    2.5003    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.9918    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    2.0893    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.7675    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7074   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    2.4749   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.4900   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.7530   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -0.8326   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -0.4582   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    0.3758   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.8206   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -1.9133   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.8295   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.3455   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.2503    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -2.6350    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.1378    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -3.1570    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -2.5702    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.5046    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.4389   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -3.0180   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759   -2.7526    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -2.9892   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.6859   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.9182   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.1769   -3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.5347    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -1.6993   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.5384   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    0.2080    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    1.4838    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    2.8580    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    3.6079    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.6333   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    1.8969    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    3.3738   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.7364   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.9804   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.2956   -0.8730 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  2  0
  5  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  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 21  3  1  0
 34 25  1  0
 34  3  1  0
 19  6  1  0
 16  7  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₃

Average Molecular Weight

470.7269

Monoisotopic Molecular Weight

470.375995466

IUPAC Name

8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one

Traditional Name

8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one

CAS Registry Number

Not Available

SMILES

COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21

InChI Identifier

InChI=1S/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3

InChI Key

SUQFTOPYIBMCAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030512)
Membrane (HMDB: HMDB0030512)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030512)

Source

Endogenous

Endogenous (HMDB: HMDB0030512)

Plant

Plant (HMDB: HMDB0030512)

Animal

Animal (HMDB: HMDB0030512)

Exogenous

Food

Food (HMDB: HMDB0030512)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030512)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030512)

Cellular process

Cell signaling (HMDB: HMDB0030512)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030512)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030512)

Nutrient

Nutrient (HMDB: HMDB0030512)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030512)

Emulsifier (HMDB: HMDB0030512)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 122 °C	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	4.4e-05 g/L	ALOGPS
logP	5.69	ALOGPS
logP	6.43	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.25 m³·mol⁻¹	ChemAxon
Polarizability	56.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	208.083	31661259
DarkChem	[M-H]-	203.591	31661259
DeepCCS	[M-2H]-	250.838	30932474
DeepCCS	[M+Na]+	226.184	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.9	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	213.4	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momoridcin	COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21	2983.2	Standard polar	33892256
Momoridcin	COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21	3569.3	Standard non polar	33892256
Momoridcin	COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21	3797.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momoridcin,1TMS,isomer #1	COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C)CCC(C)C(C)C12	3702.4	Semi standard non polar	33892256
Momoridcin,1TMS,isomer #2	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C12	3718.5	Semi standard non polar	33892256
Momoridcin,2TMS,isomer #1	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C)CCC(C)C(C)C12	3683.3	Semi standard non polar	33892256
Momoridcin,2TMS,isomer #1	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C)CCC(C)C(C)C12	3452.2	Standard non polar	33892256
Momoridcin,1TBDMS,isomer #1	COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C(C)(C)C)CCC(C)C(C)C12	3943.2	Semi standard non polar	33892256
Momoridcin,1TBDMS,isomer #2	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C12	3929.9	Semi standard non polar	33892256
Momoridcin,2TBDMS,isomer #1	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C(C)(C)C)CCC(C)C(C)C12	4119.6	Semi standard non polar	33892256
Momoridcin,2TBDMS,isomer #1	COC12C=CC3C4(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC3(C)C1(C)CCC1(CO[Si](C)(C)C(C)(C)C)CCC(C)C(C)C12	3862.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momoridcin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbl-0206900000-c9cbe6db70fda9eaf8dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momoridcin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-1104190000-9b4df089913e1d230a3b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momoridcin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momoridcin 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 - Momoridcin 10V, Positive-QTOF	splash10-0fk9-0000900000-aec94e05b476440532ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 20V, Positive-QTOF	splash10-0uk9-1212900000-54a6a47c6f25a25c704e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 40V, Positive-QTOF	splash10-0a59-9714400000-487da5ca0b149a9faeb8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 10V, Negative-QTOF	splash10-014i-0000900000-9d41f5f208ed203c79c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 20V, Negative-QTOF	splash10-0gbi-0000900000-e9c573aa1e476629f0a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 40V, Negative-QTOF	splash10-00di-1020900000-b04fd362a47c93a23be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 10V, Negative-QTOF	splash10-014i-0000900000-63c5f0240bd8a6951011	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 20V, Negative-QTOF	splash10-014i-0000900000-63c5f0240bd8a6951011	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 40V, Negative-QTOF	splash10-014i-0001900000-81993a3ae6cbe8beac0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 10V, Positive-QTOF	splash10-00di-0000900000-fa7570758b686f334a7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 20V, Positive-QTOF	splash10-0uk9-0115900000-a5c9df6fef0e39030725	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momoridcin 40V, Positive-QTOF	splash10-0ue9-1907000000-63148b9963131a97cdfc	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

FDB002384

KNApSAcK ID

Not Available

Chemspider ID

35013217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751041

PDB ID

Not Available

ChEBI ID

175690

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

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 Momoridcin (HMDB0030512)

MOL for HMDB0030512 (Momoridcin)

3D MOL for HMDB0030512 (Momoridcin)

3D SDF for HMDB0030512 (Momoridcin)

3D-SDF for HMDB0030512 (Momoridcin)

PDB for HMDB0030512 (Momoridcin)

3D PDB for HMDB0030512 (Momoridcin)

SMILES for HMDB0030512 (Momoridcin)

INCHI for HMDB0030512 (Momoridcin)

Structure for HMDB0030512 (Momoridcin)

3D Structure for HMDB0030512 (Momoridcin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra