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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:19:17 UTC

Update Date

2021-09-26 22:59:20 UTC

HMDB ID

HMDB0248838

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Baccatin III

Description

4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate 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. 4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate 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 ). Baccatin iii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Baccatin III 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


  Mrv1533004241518392D          

 42 46  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
    1.4705    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 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
   -0.2218   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.8708    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
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0248838
     RDKit          3D
Baccatin III
 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.1776   -1.8591    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -1.9335   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -2.3192   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -1.5984   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.6784   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -0.2012   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1117   -2.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.7985   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.5413    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.0942   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.8445   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    3.2711    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.4697   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.7513   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    2.7080   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.3238   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.6203    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.8695    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    3.1943    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.8085    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.9290   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.0517   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.4525   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.8043   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.7813   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    1.1918   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.6005   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    1.9498   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    1.9144    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    1.5084    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.1602    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.4196   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.8143   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.8429    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.8900    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -4.1562    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -2.9045    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -3.5778    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -2.2895   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -2.2782   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -3.7058   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.8457   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.6912    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231   -0.9176    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777   -1.9062    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -2.0682   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.4639    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -0.3115    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.4102    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.2951   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    2.6173   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    3.3105    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    4.1596   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    4.3856    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    1.9503   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    3.0772   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    3.6055    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    2.3312    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.0414    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.8580    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.2035   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    1.6268   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    2.2665   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009    2.1950    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.4681    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.8413    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.8408   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -2.2319    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.9599    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -2.6440    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -4.6922    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -4.0881    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -4.4737    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -3.0733    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.7748   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -4.4227   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -4.0145   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.8188   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.2000   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.4136   -3.3502 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39  5  1  0
 21  8  1  0
 31 26  1  0
 40 32  1  0
 16 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
M  END


  Mrv1533004241518392D          

 42 46  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
    1.4705    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 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
   -0.2218   -1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.8708    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
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248838

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2=C(C)C(O)CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3

> <INCHI_KEY>
OVMSOCFBDVBLFW-UHFFFAOYSA-N

> <FORMULA>
C31H38O11

> <MOLECULAR_WEIGHT>
586.634

> <EXACT_MASS>
586.241412044

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.76977759041993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.0427289479999988

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27542480660236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66147122764083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0198546313290917

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
145.3486

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248838
     RDKit          3D
Baccatin III
 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.1776   -1.8591    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2387   -2.3192   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -1.5984   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.6784   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -0.2012   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1117   -2.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.7985   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.5413    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.0942   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.8445   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2861    3.6055    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0930    4.0414    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2473    1.6268   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    2.2665   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009    2.1950    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.4681    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.8413    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.8408   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -2.2319    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.9599    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2574   -4.0881    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -4.4737    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -3.0733    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.7748   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -4.4227   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -4.0145   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.8188   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.2000   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.4136   -3.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 80  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  O   UNK     0       2.745   3.500   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.630   3.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.855   4.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.315   4.429   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.620   5.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.844   7.102   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.609   8.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.149   8.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.924   7.114   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.160   5.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.236   2.381   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.475   1.465   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.362   2.347   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.925   3.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.966   4.985   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.448   4.009   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.801  -3.448   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.738  -2.543   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.126  -2.972   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.414  -2.964   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.192  -4.293   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.177  -1.626   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   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12   38                                             
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   31   33                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   18   21                                             
CONECT   15   14    3   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   11   32                                                       
CONECT   32   31   10                                                       
CONECT   33   11   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    8                                                            
CONECT   38    7                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0248838
HETATM    1  C1  UNL     1      -6.178  -1.859   0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.020  -1.933  -0.428  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.239  -2.319  -1.606  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.721  -1.598  -0.043  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.679  -1.678  -0.913  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.285  -0.201  -1.076  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.546   0.112  -2.210  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.703   0.799  -0.173  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.366   0.541   1.208  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.435   2.094  -0.579  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.810   1.844  -0.385  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.014   3.271   0.199  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.583   3.470  -0.111  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.437   3.751  -1.486  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.449   2.708  -1.709  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.298   2.324  -0.254  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.481   2.620   0.531  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.331   2.869   1.906  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.458   3.194   2.812  1.00  0.00           C  
HETATM   20  O7  UNL     1       0.154   2.808   2.374  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.258   0.929  -0.006  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.728   0.052  -0.631  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.002   0.453  -0.030  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.089   0.804  -0.781  1.00  0.00           C  
HETATM   25  O9  UNL     1       2.961   0.781  -2.033  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.356   1.192  -0.161  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.420   1.600  -0.961  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.626   1.950  -0.390  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.840   1.914   0.972  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.784   1.508   1.767  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.580   1.160   1.187  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.770  -1.420  -0.377  1.00  0.00           C  
HETATM   33  O10 UNL     1       2.080  -1.814  -0.810  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.712  -1.843   1.047  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.280  -2.890   1.434  1.00  0.00           C  
HETATM   36  O11 UNL     1       0.272  -4.156   1.639  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.481  -2.904   0.554  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.757  -3.578   0.907  1.00  0.00           C  
HETATM   39  C28 UNL     1      -1.416  -2.289  -0.577  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.076  -2.278  -1.295  1.00  0.00           C  
HETATM   41  C30 UNL     1       0.497  -3.706  -1.345  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.190  -1.846  -2.688  1.00  0.00           C  
HETATM   43  H1  UNL     1      -6.896  -2.691   0.337  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.723  -0.918   0.295  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.878  -1.906   1.556  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.030  -2.068  -1.890  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.448   0.464   1.117  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.878  -0.312   1.723  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.139   1.410   1.856  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.313   2.295  -1.648  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.277   2.617  -0.006  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.277   3.311   1.260  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.561   4.160  -0.245  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.210   4.386   0.436  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.159   1.950  -2.433  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.498   3.077  -1.893  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.286   3.605   2.198  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.768   2.331   3.430  1.00  0.00           H  
HETATM   59  H17 UNL     1       2.093   4.041   3.462  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.049   0.858   1.119  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.919   0.203  -1.695  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.247   1.627  -2.031  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.449   2.267  -1.014  1.00  0.00           H  
HETATM   64  H22 UNL     1       7.801   2.195   1.400  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.917   1.468   2.852  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.778   0.841   1.838  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.112  -1.841  -1.799  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.701  -2.232   1.451  1.00  0.00           H  
HETATM   69  H27 UNL     1       0.546  -0.960   1.733  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.709  -2.644   2.457  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.399  -4.692   2.113  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.257  -4.088   0.088  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.366  -4.474   1.510  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.366  -3.073   1.658  1.00  0.00           H  
HETATM   75  H33 UNL     1       1.452  -3.775  -0.800  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.280  -4.423  -1.029  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.754  -4.015  -2.393  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.132  -0.819  -2.976  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.211  -2.200  -3.044  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.505  -2.414  -3.350  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   46
CONECT    6    7    7    8
CONECT    8    9   10   21
CONECT    9   47   48   49
CONECT   10   11   12   50
CONECT   11   51
CONECT   12   13   52   53
CONECT   13   14   16   54
CONECT   14   15
CONECT   15   16   55   56
CONECT   16   17   21
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   57   58   59
CONECT   21   22   60
CONECT   22   23   32   61
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   31
CONECT   27   28   62
CONECT   28   29   29   63
CONECT   29   30   64
CONECT   30   31   31   65
CONECT   31   66
CONECT   32   33   34   40
CONECT   33   67
CONECT   34   35   68   69
CONECT   35   36   37   70
CONECT   36   71
CONECT   37   38   39   39
CONECT   38   72   73   74
CONECT   39   40
CONECT   40   41   42
CONECT   41   75   76   77
CONECT   42   78   79   80
END

HMDB0248838
     RDKit          3D
Baccatin III
 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.1776   -1.8591    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -1.9335   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -2.3192   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -1.5984   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.6784   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -0.2012   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1117   -2.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.7985   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.5413    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.0942   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.8445   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    3.2711    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.4697   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.7513   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    2.7080   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.3238   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.6203    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    2.8695    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    3.1943    2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.8085    2.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.9290   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.0517   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.4525   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.8043   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.7813   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    1.1918   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    1.6005   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    1.9498   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    1.9144    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    1.5084    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.1602    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -1.4196   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.8143   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.8429    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.8900    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -4.1562    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -2.9045    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -3.5778    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -2.2895   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -2.2782   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -3.7058   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.8457   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.6912    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231   -0.9176    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777   -1.9062    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -2.0682   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.4639    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -0.3115    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.4102    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.2951   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    2.6173   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    3.3105    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    4.1596   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    4.3856    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    1.9503   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    3.0772   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    3.6055    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    2.3312    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.0414    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.8580    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.2035   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    1.6268   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    2.2665   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009    2.1950    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.4681    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.8413    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.8408   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -2.2319    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.9599    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -2.6440    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -4.6922    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -4.0881    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -4.4737    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -3.0733    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.7748   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -4.4227   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -4.0145   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.8188   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.2000   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.4136   -3.3502 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39  5  1  0
 21  8  1  0
 31 26  1  0
 40 32  1  0
 16 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,12-Bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₁

Average Molecular Weight

586.634

Monoisotopic Molecular Weight

586.241412044

IUPAC Name

4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2=C(C)C(O)CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3

InChI Key

OVMSOCFBDVBLFW-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
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Oxetane
Secondary alcohol
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Dialkyl ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (BACCATIN-III )

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	1.44	ALOGPS
logP	1.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.35 m³·mol⁻¹	ChemAxon
Polarizability	58.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.197	30932474
DeepCCS	[M-H]-	228.974	30932474
DeepCCS	[M-2H]-	262.214	30932474
DeepCCS	[M+Na]+	237.11	30932474
AllCCS	[M+H]+	229.8	32859911
AllCCS	[M+H-H2O]+	228.6	32859911
AllCCS	[M+NH4]+	230.8	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Baccatin III	CC(=O)OC1C2=C(C)C(O)CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C	4606.8	Standard polar	33892256
Baccatin III	CC(=O)OC1C2=C(C)C(O)CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C	3601.8	Standard non polar	33892256
Baccatin III	CC(=O)OC1C2=C(C)C(O)CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4CC(O)C3(C)C1=O)OC(C)=O)C2(C)C	3985.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Baccatin III,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2(C)C(O[Si](C)(C)C)CC3OCC3(OC(C)=O)C2C(OC(=O)C2=CC=CC=C2)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)=C1C2(C)C	3495.1	Semi standard non polar	33892256
Baccatin III,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2(C)C(O[Si](C)(C)C)CC3OCC3(OC(C)=O)C2C(OC(=O)C2=CC=CC=C2)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)=C1C2(C)C	3741.5	Standard non polar	33892256
Baccatin III,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2(C)C(O[Si](C)(C)C)CC3OCC3(OC(C)=O)C2C(OC(=O)C2=CC=CC=C2)C2(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(C)=C1C2(C)C	4447.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Baccatin III GC-MS (TBDMS_2_6) - 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 - Baccatin III 10V, Positive-QTOF	splash10-002r-0000290000-77c6496f783fe8675246	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baccatin III 20V, Positive-QTOF	splash10-0699-0100590000-bc1a01b9d7ae9d4aed70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baccatin III 40V, Positive-QTOF	splash10-052f-9312340000-3475675b76c05c5c38cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baccatin III 10V, Negative-QTOF	splash10-002r-3200090000-a7fc2e64975de7d90e86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baccatin III 20V, Negative-QTOF	splash10-004i-5200490000-333007669bb7fd026d8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Baccatin III 40V, Negative-QTOF	splash10-0a6r-9400100000-1b9cb09409d38aed1f06	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

4357887

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 Baccatin III (HMDB0248838)

MOL for HMDB0248838 (Baccatin III)

3D MOL for HMDB0248838 (Baccatin III)

3D SDF for HMDB0248838 (Baccatin III)

3D-SDF for HMDB0248838 (Baccatin III)

PDB for HMDB0248838 (Baccatin III)

3D PDB for HMDB0248838 (Baccatin III)

SMILES for HMDB0248838 (Baccatin III)

INCHI for HMDB0248838 (Baccatin III)

Structure for HMDB0248838 (Baccatin III)

3D Structure for HMDB0248838 (Baccatin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra