Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:00:42 UTC

Update Date

2021-09-26 22:56:25 UTC

HMDB ID

HMDB0246992

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbitacin IIa

Description

Hemslecin A, also known as cuc iia or cucurbitacin iia, belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Hemslecin A is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbitacin iia is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbitacin IIa is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161518282D          

 40 43  0  0  0  0            999 V2000
   -7.7952    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0246992
     RDKit          3D
Cucurbitacin IIa
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.5792    2.1333   -2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.9419   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    0.8302   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.0365   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -1.1560   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -1.9275   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.8373   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.0710   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -1.6013    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.5069    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.1079   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.1181    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5757    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.4453    2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.2675    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.4839    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.8404    2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.0783    2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.7009    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.1462    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -0.3311    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.3445   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.2144   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.0518   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.1048   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    1.5473    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    1.1034    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463    2.1155    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    0.9448   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    0.3046   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    0.1031   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.8659   -3.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -1.2330   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.9755    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.2372    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.9816   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.1288   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.8002   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.3994    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.5712   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    2.0011   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.4783   -3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.9600   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.7814   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -2.9944   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.5402   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.5748   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.8112    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387   -0.1266    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -3.0290   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -2.4393   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -2.4895    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -1.4055    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.6502    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    2.2728    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.8465    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.1878    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.3361    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.1074    3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    2.2210    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.8685    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -0.5933    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -2.4083    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.8974    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.2915    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.5506    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -2.3815    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.0117   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.1265   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9206   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.6455    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.1278    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.1976    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    2.2288    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.9363   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -0.4393   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    1.9682   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5832   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    0.6702   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -1.0343   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -1.7182   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -1.8990   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    3.0564    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.5091    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    2.4155    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.6046   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.7607    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.3577   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.0869    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.1592   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END


  Mrv1533004161518282D          

 40 43  0  0  0  0            999 V2000
   -7.7952    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246992

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3

> <INCHI_KEY>
LKYNAQSYQLFTCM-UHFFFAOYSA-N

> <FORMULA>
C32H50O8

> <MOLECULAR_WEIGHT>
562.744

> <EXACT_MASS>
562.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.200021632055496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}heptan-2-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.2119886576666654

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.649744747765027

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8569720582996

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883585051596892

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
150.79560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246992
     RDKit          3D
Cucurbitacin IIa
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.5792    2.1333   -2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.9419   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    0.8302   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.0365   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -1.1560   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -1.9275   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.8373   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.0710   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -1.6013    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.5069    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.1079   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.1181    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5757    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.4453    2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.2675    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.4839    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.8404    2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.0783    2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.7009    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.1462    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -0.3311    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.3445   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.2144   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.0518   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.1048   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    1.5473    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    1.1034    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463    2.1155    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    0.9448   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    0.3046   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    0.1031   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.8659   -3.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -1.2330   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.9755    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.2372    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.9816   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.1288   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.8002   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.3994    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.5712   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    2.0011   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.4783   -3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.9600   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.7814   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -2.9944   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.5402   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.5748   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.8112    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387   -0.1266    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -3.0290   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -2.4393   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -2.4895    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -1.4055    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.6502    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    2.2728    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.8465    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.1878    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.3361    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.1074    3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    2.2210    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.8685    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -0.5933    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -2.4083    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.8974    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.2915    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.5506    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -2.3815    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.0117   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.1265   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9206   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.6455    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.1278    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.1976    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    2.2288    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.9363   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -0.4393   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    1.9682   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5832   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    0.6702   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -1.0343   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -1.7182   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -1.8990   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    3.0564    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.5091    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    2.4155    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.6046   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.7607    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.3577   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.0869    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.1592   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -14.551   1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.025   1.653   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.445   3.079   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -12.080   0.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.765   2.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   39                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25   21   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   15   19   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0246992
HETATM    1  C1  UNL     1       5.579   2.133  -2.891  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.250   0.942  -2.311  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.484   0.830  -2.520  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.644  -0.037  -1.573  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.239  -1.156  -1.020  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.827  -1.927  -2.225  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.436  -0.837  -0.152  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.269  -2.071  -0.388  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.433  -1.601   0.726  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.476  -0.507   0.456  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.311  -0.108  -0.665  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.709   0.118   1.546  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.065   1.576   1.686  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.332  -0.445   2.729  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.318  -0.267   1.710  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.672   0.484   2.875  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.924   1.840   2.846  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.729   0.078   2.776  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.916  -0.701   1.469  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.029  -2.146   1.902  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.243  -0.331   0.871  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.469  -1.344  -0.242  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.764  -1.214  -0.939  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.350  -0.052  -0.982  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.753   1.105  -0.357  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.715   1.547   0.734  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.123   1.103   0.544  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.946   2.116   1.101  1.00  0.00           O  
HETATM   29  C23 UNL     1      -6.545   0.945  -0.874  1.00  0.00           C  
HETATM   30  O7  UNL     1      -7.807   0.305  -0.847  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.638   0.103  -1.698  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.366   0.866  -3.004  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.241  -1.233  -2.066  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.392   0.976   0.234  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.216   2.237   1.020  1.00  0.00           C  
HETATM   36  C29 UNL     1      -1.277   0.982  -0.773  1.00  0.00           C  
HETATM   37  O8  UNL     1      -1.556   1.129  -1.923  1.00  0.00           O  
HETATM   38  C30 UNL     1       0.111   0.800  -0.250  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.304  -0.399   0.637  1.00  0.00           C  
HETATM   40  C32 UNL     1       0.762  -1.571  -0.189  1.00  0.00           C  
HETATM   41  H1  UNL     1       4.498   2.001  -3.007  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.064   2.478  -3.822  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.730   2.960  -2.152  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.172  -1.781  -3.081  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.853  -2.994  -1.947  1.00  0.00           H  
HETATM   46  H6  UNL     1       7.858  -1.540  -2.425  1.00  0.00           H  
HETATM   47  H7  UNL     1       8.269  -0.575  -0.833  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.743  -1.811   0.310  1.00  0.00           H  
HETATM   49  H9  UNL     1       7.239  -0.127   0.643  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.796  -3.029  -0.087  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.584  -2.439  -1.217  1.00  0.00           H  
HETATM   52  H12 UNL     1       3.800  -2.489   1.040  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.018  -1.405   1.669  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.114   1.650   1.247  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.492   2.273   1.090  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.220   1.846   2.732  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.209   0.188   3.475  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.347  -1.336   2.133  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.199   0.107   3.803  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.934   2.221   3.765  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.480   0.869   2.919  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.925  -0.593   3.677  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.109  -2.408   2.116  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.608  -2.897   1.270  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.550  -2.291   2.924  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.001  -0.551   1.647  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.280  -2.381   0.096  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.731  -1.012  -1.042  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.159  -2.126  -1.384  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.684   1.921  -1.134  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.638   2.646   0.824  1.00  0.00           H  
HETATM   72  H32 UNL     1      -4.416   1.128   1.742  1.00  0.00           H  
HETATM   73  H33 UNL     1      -6.372   0.198   1.171  1.00  0.00           H  
HETATM   74  H34 UNL     1      -6.726   2.229   2.074  1.00  0.00           H  
HETATM   75  H35 UNL     1      -6.761   1.936  -1.348  1.00  0.00           H  
HETATM   76  H36 UNL     1      -7.774  -0.439  -0.171  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.425   1.968  -2.764  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.422   0.583  -3.467  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.258   0.670  -3.638  1.00  0.00           H  
HETATM   80  H40 UNL     1      -7.181  -1.034  -2.608  1.00  0.00           H  
HETATM   81  H41 UNL     1      -5.559  -1.718  -2.790  1.00  0.00           H  
HETATM   82  H42 UNL     1      -6.339  -1.899  -1.202  1.00  0.00           H  
HETATM   83  H43 UNL     1      -2.506   3.056   0.276  1.00  0.00           H  
HETATM   84  H44 UNL     1      -1.163   2.509   1.236  1.00  0.00           H  
HETATM   85  H45 UNL     1      -2.900   2.415   1.843  1.00  0.00           H  
HETATM   86  H46 UNL     1       0.712   0.605  -1.190  1.00  0.00           H  
HETATM   87  H47 UNL     1       0.383   1.761   0.194  1.00  0.00           H  
HETATM   88  H48 UNL     1       0.027  -2.358  -0.407  1.00  0.00           H  
HETATM   89  H49 UNL     1       1.651  -2.087   0.155  1.00  0.00           H  
HETATM   90  H50 UNL     1       0.990  -1.159  -1.222  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   44   45   46
CONECT    7   47   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   54   55   56
CONECT   14   57
CONECT   15   16   39   58
CONECT   16   17   18   59
CONECT   17   60
CONECT   18   19   61   62
CONECT   19   20   21   39
CONECT   20   63   64   65
CONECT   21   22   34   66
CONECT   22   23   67   68
CONECT   23   24   24   69
CONECT   24   25   31
CONECT   25   26   34   70
CONECT   26   27   71   72
CONECT   27   28   29   73
CONECT   28   74
CONECT   29   30   31   75
CONECT   30   76
CONECT   31   32   33
CONECT   32   77   78   79
CONECT   33   80   81   82
CONECT   34   35   36
CONECT   35   83   84   85
CONECT   36   37   37   38
CONECT   38   39   86   87
CONECT   39   40
CONECT   40   88   89   90
END

HMDB0246992
     RDKit          3D
Cucurbitacin IIa
 90 93  0  0  0  0  0  0  0  0999 V2000
    5.5792    2.1333   -2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.9419   -2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    0.8302   -2.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.0365   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -1.1560   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -1.9275   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.8373   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.0710   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -1.6013    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.5069    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.1079   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.1181    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5757    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.4453    2.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -0.2675    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.4839    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.8404    2.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.0783    2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -0.7009    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.1462    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -0.3311    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.3445   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.2144   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.0518   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    1.1048   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    1.5473    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    1.1034    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463    2.1155    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    0.9448   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    0.3046   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    0.1031   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.8659   -3.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -1.2330   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.9755    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.2372    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.9816   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.1288   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.8002   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.3994    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.5712   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    2.0011   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.4783   -3.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.9600   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.7814   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -2.9944   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.5402   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.5748   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -1.8112    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387   -0.1266    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -3.0290   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -2.4393   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -2.4895    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -1.4055    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.6502    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    2.2728    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.8465    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.1878    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.3361    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.1074    3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    2.2210    3.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.8685    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -0.5933    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -2.4083    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.8974    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.2915    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.5506    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -2.3815    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.0117   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.1265   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    1.9206   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.6455    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.1278    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.1976    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    2.2288    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614    1.9363   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -0.4393   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    1.9682   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.5832   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584    0.6702   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -1.0343   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -1.7182   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -1.8990   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    3.0564    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.5091    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    2.4155    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.6046   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    1.7607    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.3577   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.0869    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.1592   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cuc iia	MeSH
Cucurbitacin iia	MeSH
6-Hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}heptan-2-yl acetic acid	Generator
6-Hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl}heptan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₀O₈

Average Molecular Weight

562.744

Monoisotopic Molecular Weight

562.35056857

IUPAC Name

6-hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}heptan-2-yl acetate

Traditional Name

6-hydroxy-2-methyl-5-oxo-6-{4,5,13-trihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3

InChI Key

LKYNAQSYQLFTCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Triterpenoid
Cucurbitacin skeleton
22-oxosteroid
21-oxosteroid
Steroid ester
20-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
16-hydroxysteroid
2-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Delta-5-steroid
Acyloin
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	2.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.8 m³·mol⁻¹	ChemAxon
Polarizability	62.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	260.843	30932474
DeepCCS	[M+Na]+	236.267	30932474
AllCCS	[M+H]+	229.5	32859911
AllCCS	[M+H-H2O]+	228.4	32859911
AllCCS	[M+NH4]+	230.6	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	228.7	32859911
AllCCS	[M+Na-2H]-	232.4	32859911
AllCCS	[M+HCOO]-	236.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin IIa	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C	3225.0	Standard polar	33892256
Cucurbitacin IIa	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C	3182.5	Standard non polar	33892256
Cucurbitacin IIa	CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C	4035.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin IIa GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - Cucurbitacin IIa 10V, Positive-QTOF	splash10-0f79-0200950000-85b26950551adb3c60a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin IIa 20V, Positive-QTOF	splash10-000f-9702540000-1148505a1f922875625d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin IIa 40V, Positive-QTOF	splash10-014l-9312100000-407c3d89483623271b3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin IIa 10V, Negative-QTOF	splash10-0udi-0000190000-f57f6ad77a758d6dbb77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin IIa 20V, Negative-QTOF	splash10-0a4i-9000010000-e1d1a5cded6dffaa1da4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin IIa 40V, Negative-QTOF	splash10-0k96-8101950000-5890d2b493cfcd1ee12b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14165743

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cucurbitacin IIa (HMDB0246992)

MOL for HMDB0246992 (Cucurbitacin IIa)

3D MOL for HMDB0246992 (Cucurbitacin IIa)

3D SDF for HMDB0246992 (Cucurbitacin IIa)

3D-SDF for HMDB0246992 (Cucurbitacin IIa)

PDB for HMDB0246992 (Cucurbitacin IIa)

3D PDB for HMDB0246992 (Cucurbitacin IIa)

SMILES for HMDB0246992 (Cucurbitacin IIa)

INCHI for HMDB0246992 (Cucurbitacin IIa)

Structure for HMDB0246992 (Cucurbitacin IIa)

3D Structure for HMDB0246992 (Cucurbitacin IIa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra