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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:14 UTC

Update Date

2021-09-26 23:00:04 UTC

HMDB ID

HMDB0249313

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Desacetylpaclitaxel 4-methyl carbonate

Description

4-Desacetylpaclitaxel 4-methyl carbonate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system. Based on a literature review a significant number of articles have been published on 4-Desacetylpaclitaxel 4-methyl carbonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-desacetylpaclitaxel 4-methyl carbonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Desacetylpaclitaxel 4-methyl carbonate 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

  Mrv1652309112105492D          

 63 69  0  0  0  0            999 V2000
   -1.0005   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7694    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    2.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -2.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -3.0211    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 23 40  1  0  0  0  0
 14 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 11 51  1  0  0  0  0
 51 52  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
  8 58  1  0  0  0  0
  7 59  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
M  END

HMDB0249313
     RDKit          3D
4-Desacetylpaclitaxel 4-methyl carbonate
114120  0  0  0  0  0  0  0  0999 V2000
   -5.5012    1.0161    5.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9152    4.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.3999    3.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.0618    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.2263    2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -0.2300    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    0.5710    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -0.4011    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.2289    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -2.6141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -3.0002    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -3.5379   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -1.9504    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.9241    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -2.5566    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6875    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.1141   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.0796   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -5.3903   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -6.4771   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -5.6938   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.8748   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.4906   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.5290   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.0137   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.3857   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3081   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.7482   -1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.7500    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    2.9363   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.7920    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    1.4359    1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.7177    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408    1.4189   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    2.3487    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5268    2.7789    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164    3.3793    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    3.5830    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    3.1551    3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    2.5468    2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.4941    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -0.6278    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.8838    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.0203    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -2.9182    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -1.6606    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.5561   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.2559   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.2954   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.1905   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    1.5960   -0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    2.5748   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    2.3348   -2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    3.9198   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    4.2620    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    5.5689    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    6.5429    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    6.2196   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    4.9230   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.5490    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.9614   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.5920   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.6379   -3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747    1.9344    5.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168    1.1715    4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    0.1152    6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422    1.5684    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    0.3927   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -1.2468   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -3.2175    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369   -2.8991    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -3.8557    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -3.4580   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.0012    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.7775    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -2.0791    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -3.6232   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -6.2516   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -7.4075   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -6.6145   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -3.3954   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -2.0494   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.8147   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.4905   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    1.9943    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.7226   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.6172   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    1.6703    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    2.6485   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4581    3.7184    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498    4.0557    3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589    3.3154    4.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112105492D          

 63 69  0  0  0  0            999 V2000
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    3.2006   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249313

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(OC(C)=O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)

> <INCHI_KEY>
GMJWGJSDPOAZTP-UHFFFAOYSA-N

> <FORMULA>
C47H51NO15

> <MOLECULAR_WEIGHT>
869.917

> <EXACT_MASS>
869.325869946

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
87.58688400264921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(acetyloxy)-1,9-dihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.158131156

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962466830968653

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.472079298262802

> <JCHEM_PKA_STRONGEST_BASIC>
-1.176763371881567

> <JCHEM_POLAR_SURFACE_AREA>
230.51999999999995

> <JCHEM_REFRACTIVITY>
219.91809999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(acetyloxy)-1,9-dihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249313
     RDKit          3D
4-Desacetylpaclitaxel 4-methyl carbonate
114120  0  0  0  0  0  0  0  0999 V2000
   -5.5012    1.0161    5.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9152    4.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.3999    3.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.0618    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.2263    2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -0.2300    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    0.5710    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -0.4011    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.2289    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -2.6141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -3.0002    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -3.5379   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -1.9504    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.9241    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -2.5566    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6875    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.1141   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.0796   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8373   -6.4771   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5212   -1.8748   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.4906   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.5290   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.0137   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.3857   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3081   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.7482   -1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4081   -1.9881    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7646   -3.7822    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -1.5829   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    0.2573    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0252    1.9605   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.868  -0.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.542   0.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.855  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.903  -1.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.484  -1.934   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.833  -3.434   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.736  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.974  -1.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.386  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.560   0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.321   1.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.909   0.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.866   1.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.251   2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.636   0.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.161   0.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.588  -0.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.793   2.810   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.632   2.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.967   2.854   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.299   2.082   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.297   0.542   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.634   2.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.967   2.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.964   0.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.630  -0.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.627  -1.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.960  -2.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.295  -1.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.297  -0.234   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -7.302   2.846   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.634   2.074   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.632   0.534   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.969   2.842   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.301   2.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.636   2.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.639   4.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.306   5.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.971   4.382   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.636   4.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.745   3.500   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.630   3.104   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.855   4.435   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.315   4.429   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.620   5.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.844   7.102   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.609   8.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.149   8.445   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.924   7.114   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.160   5.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.236   2.381   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.475   1.465   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.362   2.347   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.925   3.780   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.966   4.985   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.448   4.009   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.012   5.442   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.801  -3.448   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.738  -2.543   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.126  -2.972   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.888  -4.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.428  -4.319   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.111  -5.639   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12   59                                             
CONECT    8    7    9   58                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12   51   53                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   18   41                                             
CONECT   15   14    3   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   40                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   23                                                            
CONECT   41   14                                                            
CONECT   42   13   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   11   52                                                       
CONECT   52   51   10                                                       
CONECT   53   11   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58    8                                                            
CONECT   59    7                                                            
CONECT   60    4   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0249313
HETATM    1  C1  UNL     1      -5.501   1.016   5.407  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.540   0.915   4.376  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.958   0.400   3.151  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.143   0.062   3.039  1.00  0.00           O  
HETATM    5  O3  UNL     1      -4.211   0.226   2.066  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.401  -0.230   0.841  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.432   0.571   0.095  1.00  0.00           C  
HETATM    8  O4  UNL     1      -6.365  -0.401   0.597  1.00  0.00           O  
HETATM    9  C5  UNL     1      -5.352  -1.229   0.331  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.228  -2.614   0.766  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.856  -3.000   0.238  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.954  -3.538  -1.009  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.797  -1.950   0.446  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.747  -1.924   2.028  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.515  -2.557   0.099  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.766  -2.688   1.048  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.748  -3.114  -1.122  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.534  -4.080  -1.776  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.097  -5.390  -1.857  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.837  -6.477  -2.516  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.017  -5.694  -1.332  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.521  -1.875  -1.858  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.710  -1.491  -1.543  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.714  -2.529  -1.327  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.916  -0.014  -1.435  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.885   0.386  -0.494  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.854   1.308  -0.804  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.820   1.748  -1.993  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.840   1.750   0.181  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.441   2.936  -0.392  1.00  0.00           O  
HETATM   31  C20 UNL     1       5.025   0.792   0.287  1.00  0.00           C  
HETATM   32  N1  UNL     1       6.047   1.436   1.140  1.00  0.00           N  
HETATM   33  C21 UNL     1       7.337   1.718   0.672  1.00  0.00           C  
HETATM   34  O12 UNL     1       7.641   1.419  -0.508  1.00  0.00           O  
HETATM   35  C22 UNL     1       8.328   2.349   1.523  1.00  0.00           C  
HETATM   36  C23 UNL     1       9.527   2.779   0.941  1.00  0.00           C  
HETATM   37  C24 UNL     1      10.516   3.379   1.672  1.00  0.00           C  
HETATM   38  C25 UNL     1      10.363   3.583   3.027  1.00  0.00           C  
HETATM   39  C26 UNL     1       9.182   3.155   3.580  1.00  0.00           C  
HETATM   40  C27 UNL     1       8.167   2.547   2.868  1.00  0.00           C  
HETATM   41  C28 UNL     1       4.632  -0.494   0.881  1.00  0.00           C  
HETATM   42  C29 UNL     1       4.110  -0.628   2.149  1.00  0.00           C  
HETATM   43  C30 UNL     1       3.820  -1.884   2.660  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.044  -3.020   1.920  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.562  -2.918   0.657  1.00  0.00           C  
HETATM   46  C33 UNL     1       4.842  -1.661   0.170  1.00  0.00           C  
HETATM   47  C34 UNL     1      -0.431   0.556  -0.936  1.00  0.00           C  
HETATM   48  C35 UNL     1      -1.593   0.256  -1.803  1.00  0.00           C  
HETATM   49  O13 UNL     1      -1.721   1.295  -2.712  1.00  0.00           O  
HETATM   50  C36 UNL     1      -2.932   0.190  -1.088  1.00  0.00           C  
HETATM   51  O14 UNL     1      -2.991   1.596  -0.646  1.00  0.00           O  
HETATM   52  C37 UNL     1      -3.661   2.575  -1.287  1.00  0.00           C  
HETATM   53  O15 UNL     1      -4.285   2.335  -2.341  1.00  0.00           O  
HETATM   54  C38 UNL     1      -3.656   3.920  -0.745  1.00  0.00           C  
HETATM   55  C39 UNL     1      -2.994   4.262   0.421  1.00  0.00           C  
HETATM   56  C40 UNL     1      -3.019   5.569   0.903  1.00  0.00           C  
HETATM   57  C41 UNL     1      -3.700   6.543   0.231  1.00  0.00           C  
HETATM   58  C42 UNL     1      -4.361   6.220  -0.925  1.00  0.00           C  
HETATM   59  C43 UNL     1      -4.333   4.923  -1.398  1.00  0.00           C  
HETATM   60  C44 UNL     1      -3.069  -0.549   0.135  1.00  0.00           C  
HETATM   61  C45 UNL     1      -1.337  -0.961  -2.716  1.00  0.00           C  
HETATM   62  C46 UNL     1      -0.509  -0.592  -3.927  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.532  -1.638  -3.217  1.00  0.00           C  
HETATM   64  H1  UNL     1      -5.275   1.934   5.968  1.00  0.00           H  
HETATM   65  H2  UNL     1      -6.517   1.171   4.940  1.00  0.00           H  
HETATM   66  H3  UNL     1      -5.527   0.115   6.051  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.642   1.568   0.480  1.00  0.00           H  
HETATM   68  H5  UNL     1      -5.515   0.393  -0.998  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.237  -1.247  -0.810  1.00  0.00           H  
HETATM   70  H7  UNL     1      -5.967  -3.218   0.151  1.00  0.00           H  
HETATM   71  H8  UNL     1      -5.437  -2.899   1.782  1.00  0.00           H  
HETATM   72  H9  UNL     1      -3.546  -3.856   0.932  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.838  -3.458  -1.440  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.225  -1.001   2.351  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.123  -2.778   2.383  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.728  -2.079   2.449  1.00  0.00           H  
HETATM   77  H14 UNL     1       0.140  -3.623  -0.769  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.925  -6.252  -2.423  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.681  -7.407  -1.923  1.00  0.00           H  
HETATM   80  H17 UNL     1      -1.525  -6.615  -3.572  1.00  0.00           H  
HETATM   81  H18 UNL     1       1.659  -3.395  -2.053  1.00  0.00           H  
HETATM   82  H19 UNL     1       2.690  -2.049  -1.668  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.892  -2.815  -0.296  1.00  0.00           H  
HETATM   84  H21 UNL     1       1.170   0.490  -2.378  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.447   1.994   1.165  1.00  0.00           H  
HETATM   86  H23 UNL     1       4.562   2.723  -1.368  1.00  0.00           H  
HETATM   87  H24 UNL     1       5.507   0.617  -0.684  1.00  0.00           H  
HETATM   88  H25 UNL     1       5.756   1.670   2.108  1.00  0.00           H  
HETATM   89  H26 UNL     1       9.716   2.648  -0.132  1.00  0.00           H  
HETATM   90  H27 UNL     1      11.458   3.718   1.217  1.00  0.00           H  
HETATM   91  H28 UNL     1      11.150   4.056   3.586  1.00  0.00           H  
HETATM   92  H29 UNL     1       9.059   3.315   4.654  1.00  0.00           H  
HETATM   93  H30 UNL     1       7.243   2.223   3.359  1.00  0.00           H  
HETATM   94  H31 UNL     1       3.926   0.256   2.748  1.00  0.00           H  
HETATM   95  H32 UNL     1       3.408  -1.988   3.659  1.00  0.00           H  
HETATM   96  H33 UNL     1       3.828  -4.017   2.290  1.00  0.00           H  
HETATM   97  H34 UNL     1       4.765  -3.782   0.015  1.00  0.00           H  
HETATM   98  H35 UNL     1       5.250  -1.583  -0.825  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.478   0.257   0.109  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.223   1.671  -0.895  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.025   1.961  -2.686  1.00  0.00           H  
HETATM  102  H39 UNL     1      -3.663   0.190  -1.890  1.00  0.00           H  
HETATM  103  H40 UNL     1      -2.447   3.486   0.963  1.00  0.00           H  
HETATM  104  H41 UNL     1      -2.501   5.830   1.812  1.00  0.00           H  
HETATM  105  H42 UNL     1      -3.749   7.582   0.570  1.00  0.00           H  
HETATM  106  H43 UNL     1      -4.906   6.948  -1.483  1.00  0.00           H  
HETATM  107  H44 UNL     1      -4.871   4.701  -2.325  1.00  0.00           H  
HETATM  108  H45 UNL     1      -2.309  -0.005   0.844  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.000  -0.933  -4.896  1.00  0.00           H  
HETATM  110  H47 UNL     1      -0.436   0.510  -4.096  1.00  0.00           H  
HETATM  111  H48 UNL     1       0.475  -1.088  -3.975  1.00  0.00           H  
HETATM  112  H49 UNL     1      -3.469  -1.583  -2.707  1.00  0.00           H  
HETATM  113  H50 UNL     1      -2.753  -1.225  -4.261  1.00  0.00           H  
HETATM  114  H51 UNL     1      -2.276  -2.712  -3.448  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    9   60
CONECT    7    8   67   68
CONECT    8    9
CONECT    9   10   69
CONECT   10   11   70   71
CONECT   11   12   13   72
CONECT   12   73
CONECT   13   14   15   60
CONECT   14   74   75   76
CONECT   15   16   16   17
CONECT   17   18   22   77
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   78   79   80
CONECT   22   23   23   61
CONECT   23   24   25
CONECT   24   81   82   83
CONECT   25   26   47   84
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   31   85
CONECT   30   86
CONECT   31   32   41   87
CONECT   32   33   88
CONECT   33   34   34   35
CONECT   35   36   36   40
CONECT   36   37   89
CONECT   37   38   38   90
CONECT   38   39   91
CONECT   39   40   40   92
CONECT   40   93
CONECT   41   42   42   46
CONECT   42   43   94
CONECT   43   44   44   95
CONECT   44   45   96
CONECT   45   46   46   97
CONECT   46   98
CONECT   47   48   99  100
CONECT   48   49   50   61
CONECT   49  101
CONECT   50   51   60  102
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55   55   59
CONECT   55   56  103
CONECT   56   57   57  104
CONECT   57   58  105
CONECT   58   59   59  106
CONECT   59  107
CONECT   60  108
CONECT   61   62   63
CONECT   62  109  110  111
CONECT   63  112  113  114
END

HMDB0249313
     RDKit          3D
4-Desacetylpaclitaxel 4-methyl carbonate
114120  0  0  0  0  0  0  0  0999 V2000
   -5.5012    1.0161    5.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.9152    4.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.3999    3.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    0.0618    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.2263    2.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -0.2300    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    0.5710    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -0.4011    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.2289    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -2.6141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -3.0002    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -3.5379   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -1.9504    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.9241    2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -2.5566    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.6875    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.1141   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -4.0796   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -5.3903   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -6.4771   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -5.6938   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.8748   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.4906   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -2.5290   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.0137   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.3857   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3081   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    1.7482   -1.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.7500    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    2.9363   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.7920    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    1.4359    1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.7177    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408    1.4189   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    2.3487    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5268    2.7789    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164    3.3793    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    3.5830    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1824    3.1551    3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    2.5468    2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.4941    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -0.6278    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.8838    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.0203    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -2.9182    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -1.6606    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.5561   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.2559   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.2954   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.1905   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    1.5960   -0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    2.5748   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    2.3348   -2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    3.9198   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    4.2620    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    5.5689    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    6.5429    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    6.2196   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    4.9230   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.5490    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.9614   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.5920   -3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.6379   -3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747    1.9344    5.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168    1.1715    4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    0.1152    6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Desacetylpaclitaxel 4-methyl carbonic acid	Generator

Chemical Formula

C₄₇H₅₁NO₁₅

Average Molecular Weight

869.917

Monoisotopic Molecular Weight

869.325869946

IUPAC Name

12-(acetyloxy)-1,9-dihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(OC(C)=O)C1=O)C2(C)C

InChI Identifier

InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)

InChI Key

GMJWGJSDPOAZTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
N-benzylbenzamide
Beta amino acid or derivatives
Benzoate ester
Benzamide
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Alpha-acyloxy ketone
Carbonic acid diester
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Oxetane
Carbonic acid derivative
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.16	ALOGPS
logP	4.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	230.52 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	219.92 m³·mol⁻¹	ChemAxon
Polarizability	87.59 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	307.196	30932474
DeepCCS	[M+Na]+	281.179	30932474
AllCCS	[M+H]+	283.5	32859911
AllCCS	[M+H-H2O]+	283.5	32859911
AllCCS	[M+NH4]+	283.5	32859911
AllCCS	[M+Na]+	283.4	32859911
AllCCS	[M-H]-	262.3	32859911
AllCCS	[M+Na-2H]-	266.9	32859911
AllCCS	[M+HCOO]-	272.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Desacetylpaclitaxel 4-methyl carbonate	COC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(OC(C)=O)C1=O)C2(C)C	6475.4	Standard polar	33892256
4-Desacetylpaclitaxel 4-methyl carbonate	COC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(OC(C)=O)C1=O)C2(C)C	5075.0	Standard non polar	33892256
4-Desacetylpaclitaxel 4-methyl carbonate	COC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C(C(OC(C)=O)C1=O)C2(C)C	5992.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 10V, Positive-QTOF	splash10-059i-0360090220-644ecbafa21cfb393bcd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 20V, Positive-QTOF	splash10-07vi-1490010100-981b04a2da5e89fa0e8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 40V, Positive-QTOF	splash10-004i-6944005120-8f13de6c173352331be8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 10V, Negative-QTOF	splash10-003r-2110081900-a16fdfbcc478a5f52691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 20V, Negative-QTOF	splash10-004i-9340062610-91161b04b3000635a093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Desacetylpaclitaxel 4-methyl carbonate 40V, Negative-QTOF	splash10-004i-9320000010-779034159d14a0a4a69d	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

19166775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23561093

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 4-Desacetylpaclitaxel 4-methyl carbonate (HMDB0249313)

MOL for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

3D MOL for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

3D SDF for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

3D-SDF for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

PDB for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

3D PDB for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

SMILES for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

INCHI for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

Structure for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

3D Structure for HMDB0249313 (4-Desacetylpaclitaxel 4-methyl carbonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra