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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:37 UTC

Update Date

2021-09-26 23:05:09 UTC

HMDB ID

HMDB0252513

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Buckminsterfullerene

Description

C60 fullerene, also known as fullerene 60 or buckyball, belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene. C60 fullerene is possibly neutral. The exposed surface of the structure can selectively react with other species while maintaining the spherical geometry. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buckminsterfullerene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buckminsterfullerene 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


  Mrv1652306031607312D          

 60 90  0  0  0  0            999 V2000
    1.5337    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 18  2  0  0  0  0
 28 20  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  2  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  2  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  2  0  0  0  0
 36 35  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  2  0  0  0  0
 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 41 37  2  0  0  0  0
 42 32  1  0  0  0  0
 42 38  2  0  0  0  0
 43 33  1  0  0  0  0
 44 34  1  0  0  0  0
 44 43  2  0  0  0  0
 45 35  2  0  0  0  0
 45 39  1  0  0  0  0
 46 36  1  0  0  0  0
 46 40  2  0  0  0  0
 47 37  1  0  0  0  0
 47 39  1  0  0  0  0
 48 38  1  0  0  0  0
 48 40  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 51 49  2  0  0  0  0
 52 44  1  0  0  0  0
 52 50  2  0  0  0  0
 53 45  1  0  0  0  0
 54 46  1  0  0  0  0
 54 53  1  0  0  0  0
 55 47  2  0  0  0  0
 55 49  1  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  1  0  0  0  0
 58 53  2  0  0  0  0
 58 55  1  0  0  0  0
 59 54  2  0  0  0  0
 59 56  1  0  0  0  0
 60 57  2  0  0  0  0
 60 58  1  0  0  0  0
 60 59  1  0  0  0  0
M  END

HMDB0252513
     RDKit          3D
Buckminsterfullerene
 60 90  0  0  0  0  0  0  0  0999 V2000
   -2.7262   -1.0159   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -2.0579   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.5937   -3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.2647   -3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0917   -2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.3598   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.4866   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.3378    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -0.8991   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8507    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.9402   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -3.0251   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -3.5041   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.0207   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -2.0771   -3.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.2103   -3.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.1692   -3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.6323   -3.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.8766   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.2494   -2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    2.9559   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.4928    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.2765    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.1596    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.1716    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.1543    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.6352    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.8110    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -3.4189    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -3.7578   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -3.5410    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -3.0769   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.8098   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.6890   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -0.7912   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.6846   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    1.1656   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    2.1961   -2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    2.8495   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    3.2253   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.9926    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.5317    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.4954    2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    0.6766    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -0.7758    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.3886    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -2.5815    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.9654    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -2.1470    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.2142   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.0501   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.1503   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.2486   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    2.3665   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.4442    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.3932    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.9300    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.5435    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.9145    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.2194    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
  5  1  1  0
 20  6  1  0
 40 21  1  0
 55 41  1  0
 60 56  1  0
  9  1  1  0
 26 10  1  0
 45 27  2  0
 58 46  1  0
 12  2  1  0
 30 13  1  0
 48 31  1  0
 59 49  1  0
 15  3  1  0
 34 16  1  0
 51 35  1  0
 60 52  2  0
 18  4  1  0
 38 19  1  0
 54 39  1  0
 22  7  1  0
 42 23  1  0
 57 43  1  0
 25  8  1  0
 47 28  1  0
 29 11  1  0
 50 32  1  0
 33 14  1  0
 53 36  2  0
 37 17  1  0
 44 24  1  0
M  END


  Mrv1652306031607312D          

 60 90  0  0  0  0            999 V2000
    1.5337    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252513

> <DATABASE_NAME>
hmdb

> <SMILES>
C12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52

> <INCHI_IDENTIFIER>
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

> <INCHI_KEY>
XMWRBQBLMFGWIX-UHFFFAOYSA-N

> <FORMULA>
C60

> <MOLECULAR_WEIGHT>
720.66

> <EXACT_MASS>
720.0

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.557966057607274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontacyclo[10.10.37.1^{3,7}.0^{2,16}.0^{4,23}.0^{5,29}.0^{6,31}.0^{8,13}.0^{9,32}.0^{10,34}.0^{11,50}.0^{15,58}.0^{17,57}.0^{18,22}.0^{19,55}.0^{20,44}.0^{21,25}.0^{24,28}.0^{26,43}.0^{27,40}.0^{30,39}.0^{33,38}.0^{35,49}.0^{36,47}.0^{37,41}.0^{42,46}.0^{45,54}.0^{48,53}.0^{51,59}.0^{52,56}.0^{14,60}]hexaconta-1(22),2(16),3,5(29),6,8(13),9,11(50),12(59),14(60),15(58),17(57),18,20,23,25,27,30(39),31,33,35,37,40,42,44,46,48,51,53,55-triacontaene

> <JCHEM_LOGP>
9.95184454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
31

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
232.92600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontacyclo[10.10.37.1^{3,7}.0^{2,16}.0^{4,23}.0^{5,29}.0^{6,31}.0^{8,13}.0^{9,32}.0^{10,34}.0^{11,50}.0^{15,58}.0^{17,57}.0^{18,22}.0^{19,55}.0^{20,44}.0^{21,25}.0^{24,28}.0^{26,43}.0^{27,40}.0^{30,39}.0^{33,38}.0^{35,49}.0^{36,47}.0^{37,41}.0^{42,46}.0^{45,54}.0^{48,53}.0^{51,59}.0^{52,56}.0^{14,60}]hexaconta-1(22),2(16),3,5(29),6,8(13),9,11(50),12(59),14(60),15(58),17(57),18,20,23,25,27,30(39),31,33,35,37,40,42,44,46,48,51,53,55-triacontaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252513
     RDKit          3D
Buckminsterfullerene
 60 90  0  0  0  0  0  0  0  0999 V2000
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 44 24  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.863   0.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.811   0.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.168   2.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.634  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.799   1.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.937   2.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.637  -1.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.576   2.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.613  -2.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.338   0.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668  -2.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.547   1.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.068   1.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.927   3.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.064  -2.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.080  -1.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.912  -1.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.164   3.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.248  -3.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.136   1.919   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.047  -0.530   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.417   4.246   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.173   2.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.201   3.395   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.613  -3.651   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.446  -1.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.863  -3.163   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.841   3.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.644  -4.331   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.140   0.600   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.140  -0.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.491   4.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.600   1.037   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.612   3.651   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.356  -3.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.174  -2.116   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.995  -3.229   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.864   3.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.417  -4.246   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.047   0.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.137  -1.919   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.095   3.647   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.079   1.282   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.063   2.618   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.081  -3.763   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.222  -0.994   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.319  -3.783   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.066   1.937   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.548  -1.663   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.668   2.567   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.031  -0.098   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.613   2.064   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.937  -2.837   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.953  -1.501   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.576  -2.815   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.792   1.415   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.634   0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.168  -2.353   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.811  -0.191   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.708  -0.717   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    7                                                  
CONECT    3    1    6    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2    6   13                                                  
CONECT    6    3    5   14                                                  
CONECT    7    2   11   17                                                  
CONECT    8    3   12   18                                                  
CONECT    9    4   11   15                                                  
CONECT   10    4   12   16                                                  
CONECT   11    7    9   19                                                  
CONECT   12    8   10   20                                                  
CONECT   13    5   21   23                                                  
CONECT   14    6   22   24                                                  
CONECT   15    9   16   25                                                  
CONECT   16   10   15   26                                                  
CONECT   17    7   21   27                                                  
CONECT   18    8   22   28                                                  
CONECT   19   11   27   29                                                  
CONECT   20   12   28   30                                                  
CONECT   21   13   17   31                                                  
CONECT   22   14   18   32                                                  
CONECT   23   13   24   33                                                  
CONECT   24   14   23   34                                                  
CONECT   25   15   29   35                                                  
CONECT   26   16   30   36                                                  
CONECT   27   17   19   37                                                  
CONECT   28   18   20   38                                                  
CONECT   29   19   25   39                                                  
CONECT   30   20   26   40                                                  
CONECT   31   21   33   41                                                  
CONECT   32   22   34   42                                                  
CONECT   33   23   31   43                                                  
CONECT   34   24   32   44                                                  
CONECT   35   25   36   45                                                  
CONECT   36   26   35   46                                                  
CONECT   37   27   41   47                                                  
CONECT   38   28   42   48                                                  
CONECT   39   29   45   47                                                  
CONECT   40   30   46   48                                                  
CONECT   41   31   37   49                                                  
CONECT   42   32   38   50                                                  
CONECT   43   33   44   51                                                  
CONECT   44   34   43   52                                                  
CONECT   45   35   39   53                                                  
CONECT   46   36   40   54                                                  
CONECT   47   37   39   55                                                  
CONECT   48   38   40   56                                                  
CONECT   49   41   51   55                                                  
CONECT   50   42   52   56                                                  
CONECT   51   43   49   57                                                  
CONECT   52   44   50   57                                                  
CONECT   53   45   54   58                                                  
CONECT   54   46   53   59                                                  
CONECT   55   47   49   58                                                  
CONECT   56   48   50   59                                                  
CONECT   57   51   52   60                                                  
CONECT   58   53   55   60                                                  
CONECT   59   54   56   60                                                  
CONECT   60   57   58   59                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  180    0
END

COMPND    HMDB0252513
HETATM    1  C1  UNL     1      -2.726  -1.016  -1.928  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.939  -2.058  -2.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.060  -1.594  -3.257  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.304  -0.265  -3.443  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.335   0.092  -2.623  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.331   1.360  -1.990  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.742   1.487  -0.677  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.140   0.338   0.045  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.126  -0.899  -0.571  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.748  -1.851   0.359  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.941  -2.940  -0.045  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.523  -3.025  -1.372  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.230  -3.504  -1.393  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.685  -3.021  -2.368  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.272  -2.077  -3.284  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.334  -1.210  -3.534  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.076   0.169  -3.714  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.226   0.632  -3.660  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.226   1.877  -3.059  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.297   2.249  -2.215  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.989   2.956  -0.932  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.866   2.493   0.002  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.387   2.276   1.386  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.759   1.160   2.073  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.663   0.172   1.452  1.00  0.00           C  
HETATM   26  C26 UNL     1      -2.426  -1.154   1.650  1.00  0.00           C  
HETATM   27  C27 UNL     1      -1.290  -1.635   2.479  1.00  0.00           C  
HETATM   28  C28 UNL     1      -0.479  -2.811   2.013  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.810  -3.419   0.779  1.00  0.00           C  
HETATM   30  C30 UNL     1       0.208  -3.758  -0.111  1.00  0.00           C  
HETATM   31  C31 UNL     1       1.565  -3.541   0.233  1.00  0.00           C  
HETATM   32  C32 UNL     1       2.444  -3.077  -0.703  1.00  0.00           C  
HETATM   33  C33 UNL     1       2.003  -2.810  -2.022  1.00  0.00           C  
HETATM   34  C34 UNL     1       2.465  -1.689  -2.710  1.00  0.00           C  
HETATM   35  C35 UNL     1       3.345  -0.791  -2.061  1.00  0.00           C  
HETATM   36  C36 UNL     1       3.103   0.685  -2.200  1.00  0.00           C  
HETATM   37  C37 UNL     1       1.966   1.166  -3.028  1.00  0.00           C  
HETATM   38  C38 UNL     1       1.171   2.196  -2.631  1.00  0.00           C  
HETATM   39  C39 UNL     1       1.441   2.850  -1.335  1.00  0.00           C  
HETATM   40  C40 UNL     1       0.409   3.225  -0.528  1.00  0.00           C  
HETATM   41  C41 UNL     1       0.885   2.993   0.850  1.00  0.00           C  
HETATM   42  C42 UNL     1       0.012   2.532   1.779  1.00  0.00           C  
HETATM   43  C43 UNL     1       0.458   1.495   2.731  1.00  0.00           C  
HETATM   44  C44 UNL     1      -0.618   0.677   2.905  1.00  0.00           C  
HETATM   45  C45 UNL     1      -0.424  -0.776   3.084  1.00  0.00           C  
HETATM   46  C46 UNL     1       0.938  -1.389   3.017  1.00  0.00           C  
HETATM   47  C47 UNL     1       0.849  -2.582   2.326  1.00  0.00           C  
HETATM   48  C48 UNL     1       1.879  -2.965   1.429  1.00  0.00           C  
HETATM   49  C49 UNL     1       2.954  -2.147   1.232  1.00  0.00           C  
HETATM   50  C50 UNL     1       3.301  -2.214  -0.086  1.00  0.00           C  
HETATM   51  C51 UNL     1       3.748  -1.050  -0.763  1.00  0.00           C  
HETATM   52  C52 UNL     1       3.852   0.150  -0.086  1.00  0.00           C  
HETATM   53  C53 UNL     1       3.409   1.249  -0.999  1.00  0.00           C  
HETATM   54  C54 UNL     1       2.582   2.367  -0.503  1.00  0.00           C  
HETATM   55  C55 UNL     1       2.254   2.444   0.817  1.00  0.00           C  
HETATM   56  C56 UNL     1       2.703   1.393   1.759  1.00  0.00           C  
HETATM   57  C57 UNL     1       1.826   0.930   2.693  1.00  0.00           C  
HETATM   58  C58 UNL     1       2.054  -0.543   2.819  1.00  0.00           C  
HETATM   59  C59 UNL     1       3.042  -0.915   1.926  1.00  0.00           C  
HETATM   60  C60 UNL     1       3.498   0.219   1.281  1.00  0.00           C  
CONECT    1    2    2    5    9
CONECT    2    3   12
CONECT    3    4    4   15
CONECT    4    5   18
CONECT    5    6    6
CONECT    6    7   20
CONECT    7    8    8   22
CONECT    8    9   25
CONECT    9   10   10
CONECT   10   11   26
CONECT   11   12   12   29
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   33
CONECT   15   16   16
CONECT   16   17   34
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   20   38
CONECT   20   21
CONECT   21   22   22   40
CONECT   22   23
CONECT   23   24   24   42
CONECT   24   25   44
CONECT   25   26   26
CONECT   26   27
CONECT   27   28   45   45
CONECT   28   29   29   47
CONECT   29   30
CONECT   30   31   31
CONECT   31   32   48
CONECT   32   33   33   50
CONECT   33   34
CONECT   34   35   35
CONECT   35   36   51
CONECT   36   37   53   53
CONECT   37   38   38
CONECT   38   39
CONECT   39   40   40   54
CONECT   40   41
CONECT   41   42   42   55
CONECT   42   43
CONECT   43   44   44   57
CONECT   44   45
CONECT   45   46
CONECT   46   47   47   58
CONECT   47   48
CONECT   48   49   49
CONECT   49   50   59
CONECT   50   51   51
CONECT   51   52
CONECT   52   53   60   60
CONECT   53   54
CONECT   54   55   55
CONECT   55   56
CONECT   56   57   57   60
CONECT   57   58
CONECT   58   59   59
CONECT   59   60
END

HMDB0252513
     RDKit          3D
Buckminsterfullerene
 60 90  0  0  0  0  0  0  0  0999 V2000
   -2.7262   -1.0159   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -2.0579   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -1.5937   -3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.2647   -3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0917   -2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.3598   -1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.4866   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.3378    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -0.8991   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -1.8507    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.9402   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -3.0251   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -3.5041   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.0207   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -2.0771   -3.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.2103   -3.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.1692   -3.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.6323   -3.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.8766   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    2.2494   -2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    2.9559   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.4928    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    2.2765    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.1596    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.1716    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.1543    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.6352    2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.8110    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -3.4189    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -3.7578   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -3.5410    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -3.0769   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.8098   -2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.6890   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -0.7912   -2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.6846   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    1.1656   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    2.1961   -2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    2.8495   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    3.2253   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.9926    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.5317    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.4954    2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    0.6766    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -0.7758    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.3886    3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -2.5815    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.9654    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -2.1470    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -2.2142   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.0501   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.1503   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.2486   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    2.3665   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.4442    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.3932    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.9300    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.5435    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.9145    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.2194    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
  5  1  1  0
 20  6  1  0
 40 21  1  0
 55 41  1  0
 60 56  1  0
  9  1  1  0
 26 10  1  0
 45 27  2  0
 58 46  1  0
 12  2  1  0
 30 13  1  0
 48 31  1  0
 59 49  1  0
 15  3  1  0
 34 16  1  0
 51 35  1  0
 60 52  2  0
 18  4  1  0
 38 19  1  0
 54 39  1  0
 22  7  1  0
 42 23  1  0
 57 43  1  0
 25  8  1  0
 47 28  1  0
 29 11  1  0
 50 32  1  0
 33 14  1  0
 53 36  2  0
 37 17  1  0
 44 24  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[5,6]Fullerene-C60-ih	ChEBI
[60-Ih]fullerene	ChEBI
[60]Fullerene	ChEBI
Buckminsterfulereno	ChEBI
Buckminsterfulleren	ChEBI
Buckminsterfullerene	ChEBI
Buckyball	ChEBI
Footballene	ChEBI
Fullerene 60	ChEBI
Fullerene C60	ChEBI
Soccerballene	ChEBI
C60 Compound	MeSH

Chemical Formula

C₆₀

Average Molecular Weight

720.66

Monoisotopic Molecular Weight

720.0

IUPAC Name

hentriacontacyclo[10.10.37.1^{3,7}.0^{2,16}.0^{4,23}.0^{5,29}.0^{6,31}.0^{8,13}.0^{9,32}.0^{10,34}.0^{11,50}.0^{15,58}.0^{17,57}.0^{18,22}.0^{19,55}.0^{20,44}.0^{21,25}.0^{24,28}.0^{26,43}.0^{27,40}.0^{30,39}.0^{33,38}.0^{35,49}.0^{36,47}.0^{37,41}.0^{42,46}.0^{45,54}.0^{48,53}.0^{51,59}.0^{52,56}.0^{14,60}]hexaconta-1(22),2(16),3,5(29),6,8(13),9,11(50),12(59),14(60),15(58),17(57),18,20,23,25,27,30(39),31,33,35,37,40,42,44,46,48,51,53,55-triacontaene

Traditional Name

CAS Registry Number

Not Available

SMILES

C12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52

InChI Identifier

InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59

InChI Key

XMWRBQBLMFGWIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Triphenylenes

Direct Parent

Triphenylenes

Alternative Parents

Substituents

Triphenylene
Chrysene
Naphthalene
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

fullerene (CHEBI:33128 )

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	9.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	232.93 m³·mol⁻¹	ChemAxon
Polarizability	57.56 Å³	ChemAxon
Number of Rings	31	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	253.0	32859911
AllCCS	[M+H-H2O]+	253.2	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	252.8	32859911
AllCCS	[M-H]-	126.6	32859911
AllCCS	[M+Na-2H]-	125.4	32859911
AllCCS	[M+HCOO]-	124.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buckminsterfullerene	C12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52	13296.3	Standard polar	33892256
Buckminsterfullerene	C12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52	10338.4	Standard non polar	33892256
Buckminsterfullerene	C12=C3C4=C5C6=C7C3=C3C8=C1C1=C9C8=C8C%10=C%11C%12=C8C8=C9C9=C%13C1=C1C2=C4C2=C4C1=C%13C1=C%13C4=C4C2=C5C2=C6C5=C(C7=C3%10)C%11=C3C5=C5C2=C4C2=C%13C4=C1C9=C8C1=C4C(C3=C%121)=C52	11596.3	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 - Buckminsterfullerene 10V, Positive-QTOF	splash10-00di-0000000900-6ca58b97aeb6a1f4b961	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buckminsterfullerene 20V, Positive-QTOF	splash10-00di-0000000900-6ca58b97aeb6a1f4b961	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buckminsterfullerene 40V, Positive-QTOF	splash10-00di-0000000900-6ca58b97aeb6a1f4b961	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buckminsterfullerene 10V, Positive-QTOF	splash10-00di-0000000900-b18fa5b7d659032e3776	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buckminsterfullerene 20V, Positive-QTOF	splash10-00di-0000000900-b18fa5b7d659032e3776	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buckminsterfullerene 40V, Positive-QTOF	splash10-00di-0000000900-b18fa5b7d659032e3776	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

Buckminsterfullerene

METLIN ID

Not Available

PubChem Compound

123591

PDB ID

Not Available

ChEBI ID

33128

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 Buckminsterfullerene (HMDB0252513)

MOL for HMDB0252513 (Buckminsterfullerene)

3D MOL for HMDB0252513 (Buckminsterfullerene)

3D SDF for HMDB0252513 (Buckminsterfullerene)

3D-SDF for HMDB0252513 (Buckminsterfullerene)

PDB for HMDB0252513 (Buckminsterfullerene)

3D PDB for HMDB0252513 (Buckminsterfullerene)

SMILES for HMDB0252513 (Buckminsterfullerene)

INCHI for HMDB0252513 (Buckminsterfullerene)

Structure for HMDB0252513 (Buckminsterfullerene)

3D Structure for HMDB0252513 (Buckminsterfullerene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra