Hmdb loader

Showing metabocard for Culinariside (HMDB0035402)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:22:55 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035402
Secondary Accession Numbers
  • HMDB35402
Metabolite Identification
Common NameCulinariside
DescriptionCulinariside belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review a significant number of articles have been published on Culinariside.
Structure
Data?1563862714
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035402 (Culinariside)


  Mrv0541 02241208192D          

 56 56  0  0  0  0            999 V2000
   -8.2111   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0696   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9239    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035402 (Culinariside)

HMDB0035402
     RDKit          3D
Culinariside
143143  0  0  0  0  0  0  0  0999 V2000
   14.5412   -1.4004   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9621   -1.0871    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5640    0.2138    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651    1.5215    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    2.2052    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097    1.9676    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1224    0.6771    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    0.9390   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532    0.7663   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696    1.0203   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    1.4619   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.7660   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.8509   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    3.4922   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.8635   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.9288   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.7849   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.6217   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.7101   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.4661    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.4046    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.8524    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.8591    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -2.4394   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -3.3078   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -2.7970   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -2.2904    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -4.5557   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -5.6484   -0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -4.3209    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -5.3578    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9214   -2.8657    2.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6161   -0.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.9257   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1163   -2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    1.4501   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    0.4454   -2.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.9525   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.2959   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.3693    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.0001    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.9041   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -2.2944    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576   -1.1637    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204   -1.6695    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8566   -0.4642    2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2710    0.3107    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253    1.5167    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5209    2.2884    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2635    1.6607   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6064    1.0736   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7266   -0.0712    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1707   -0.5825    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6668   -1.0367   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1024   -1.5219   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -2.2393   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -0.5234   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166   -1.7980   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674   -1.2207    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6792   -1.9261    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1842    0.0647    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5096    0.3230    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4776    1.6977    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8688    2.2754    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6197    2.0782   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2357    3.3489    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810    2.7312   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0881    2.3721    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4098    0.3210   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1999   -0.0823    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0960    1.2773    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    0.4268   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661    0.0740   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    1.7496   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538    2.4009    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    0.6654    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    2.0652    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    0.7781   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6868   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    2.5780   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    4.3985   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    4.1480   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    3.6972   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    2.4088   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    2.5353    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.7356    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.6217   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.0777   -2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.4585    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.4743    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.7678    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.5087    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -3.6501   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.0859   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -3.6561   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.5293    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0133   -5.8790   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -4.3697   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -5.4066    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.9997    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -3.7487    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5361   -2.4434    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6444   -2.0447    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4144    0.2044    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4310    0.7483    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8037   -0.3611    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8528    1.3200    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3510    2.2000    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0013    3.2857    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5390    2.6719   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3181    2.4587   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5769    0.8971   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9719    0.7471   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8076   -0.6632   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56143  1  0
M  END
Download

3D SDF for HMDB0035402 (Culinariside)


  Mrv0541 02241208192D          

 56 56  0  0  0  0            999 V2000
   -8.2111   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6419   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -3.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -1.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -0.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0696   -1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2111   -1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111   -2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -3.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 56  1  0  0  0  0
 48 49  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035402

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h16,20,36-43,45,47-53H,3-15,17-19,21-35H2,1-2H3,(H,46,54)/b20-16+

> <INCHI_KEY>
CBRDIWBNFRUVPT-CAPFRKAQSA-N

> <FORMULA>
C45H87NO10

> <MOLECULAR_WEIGHT>
802.173

> <EXACT_MASS>
801.632998009

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
100.94553797639261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(11E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanamide

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
9.21548583533333

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.620338783027776

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.048878278361123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177580157

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
224.20170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(11E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035402 (Culinariside)

HMDB0035402
     RDKit          3D
Culinariside
143143  0  0  0  0  0  0  0  0999 V2000
   14.5412   -1.4004   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9621   -1.0871    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5640    0.2138    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651    1.5215    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    2.2052    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097    1.9676    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1224    0.6771    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    0.9390   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532    0.7663   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696    1.0203   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499    1.4619   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.7660   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.8509   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    3.4922   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.8635   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.9288   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.7849   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.6217   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.7101   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.4661    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.4046    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.8524    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -1.8591    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -2.4394   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0035402 (Culinariside)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -15.327  -5.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.995  -4.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.663  -5.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.330  -4.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.997  -5.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.665  -4.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.332  -5.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.000  -4.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.667  -5.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -4.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.003  -5.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.670  -4.955   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0       1.995  -4.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.327  -5.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.660  -4.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.992  -5.723   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.660  -3.415   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.325  -4.955   0.000  0.00  0.00           C+0
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HETATM   21  N   UNK     0       7.325  -3.415   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.660  -5.723   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.995  -4.955   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.555  -2.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.325  -0.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.555   0.588   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.865  -0.747   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.014  -2.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.325   1.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.555   3.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.325   4.593   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.555   5.928   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.014   5.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.244   7.263   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.703   7.263   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.933   5.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.393   5.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.377   4.593   0.000  0.00  0.00           C+0
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HETATM   40  C   UNK     0      -2.688   3.258   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.229   3.258   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.999   1.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.539   1.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.309   0.588   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.850   0.588   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.330  -4.185   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.665  -4.955   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.995  -4.185   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.995  -2.647   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.665  -1.882   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.330  -2.647   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.665  -0.342   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.330   0.431   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.327  -1.882   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.327  -4.955   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.665  -6.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   19   20                                                  
CONECT   18   16                                                            
CONECT   19   17   21   22                                                  
CONECT   20   17                                                            
CONECT   21   19   24                                                       
CONECT   22   19   23                                                       
CONECT   23   22   46                                                       
CONECT   24   21   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   23   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   46   50                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END
Download

3D PDB for HMDB0035402 (Culinariside)

COMPND    HMDB0035402
HETATM    1  C1  UNL     1      14.541  -1.400  -0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.962  -1.087   1.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.564   0.214   1.552  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.965   1.522   1.574  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.131   2.205   0.617  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.710   1.968   0.404  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.122   0.677   0.008  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.617   0.939  -0.095  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.953   0.766  -1.219  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.470   1.020  -1.337  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.950   1.462  -0.023  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.445   1.766  -0.004  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.182   2.851  -0.957  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.877   3.492  -1.117  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.634   2.863  -1.489  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.940   1.929  -0.585  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.517   0.785  -0.178  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.558   1.622  -1.092  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.467   0.710  -2.071  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.505   1.466   0.039  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.895   0.405   0.961  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.047  -0.852   0.718  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.303  -1.859   0.357  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.561  -2.439  -0.869  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.586  -3.308  -0.990  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.969  -2.797  -0.778  1.00  0.00           C  
HETATM   27  O5  UNL     1       3.174  -2.290   0.482  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.393  -4.556  -0.140  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.190  -5.648  -0.944  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.140  -4.321   0.689  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.019  -5.358   1.585  1.00  0.00           O  
HETATM   32  C25 UNL     1       0.210  -2.985   1.392  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.921  -2.866   2.188  1.00  0.00           O  
HETATM   34  N1  UNL     1      -0.768   1.616  -0.546  1.00  0.00           N  
HETATM   35  C26 UNL     1      -1.490   0.926  -1.527  1.00  0.00           C  
HETATM   36  O9  UNL     1      -1.034  -0.116  -2.032  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.789   1.450  -1.979  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.368   0.445  -2.820  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.735   1.952  -1.022  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.512   1.296  -0.002  1.00  0.00           C  
HETATM   41  C30 UNL     1      -4.040   0.369   1.024  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.667  -1.000   0.626  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.630  -1.904  -0.015  1.00  0.00           C  
HETATM   44  C33 UNL     1      -5.833  -2.294   0.730  1.00  0.00           C  
HETATM   45  C34 UNL     1      -6.758  -1.164   1.028  1.00  0.00           C  
HETATM   46  C35 UNL     1      -8.020  -1.670   1.757  1.00  0.00           C  
HETATM   47  C36 UNL     1      -8.857  -0.464   2.025  1.00  0.00           C  
HETATM   48  C37 UNL     1      -9.271   0.311   0.815  1.00  0.00           C  
HETATM   49  C38 UNL     1     -10.125   1.517   1.220  1.00  0.00           C  
HETATM   50  C39 UNL     1     -10.521   2.288   0.023  1.00  0.00           C  
HETATM   51  C40 UNL     1     -11.263   1.661  -1.071  1.00  0.00           C  
HETATM   52  C41 UNL     1     -12.606   1.074  -0.862  1.00  0.00           C  
HETATM   53  C42 UNL     1     -12.727  -0.071   0.065  1.00  0.00           C  
HETATM   54  C43 UNL     1     -14.171  -0.583   0.141  1.00  0.00           C  
HETATM   55  C44 UNL     1     -14.667  -1.037  -1.203  1.00  0.00           C  
HETATM   56  C45 UNL     1     -16.102  -1.522  -0.981  1.00  0.00           C  
HETATM   57  H1  UNL     1      15.168  -2.239  -0.521  1.00  0.00           H  
HETATM   58  H2  UNL     1      14.588  -0.523  -0.769  1.00  0.00           H  
HETATM   59  H3  UNL     1      13.517  -1.798  -0.097  1.00  0.00           H  
HETATM   60  H4  UNL     1      14.067  -1.221   1.986  1.00  0.00           H  
HETATM   61  H5  UNL     1      15.679  -1.926   1.601  1.00  0.00           H  
HETATM   62  H6  UNL     1      16.184   0.065   2.540  1.00  0.00           H  
HETATM   63  H7  UNL     1      16.510   0.323   0.843  1.00  0.00           H  
HETATM   64  H8  UNL     1      14.478   1.698   2.647  1.00  0.00           H  
HETATM   65  H9  UNL     1      15.869   2.275   1.762  1.00  0.00           H  
HETATM   66  H10 UNL     1      14.620   2.078  -0.428  1.00  0.00           H  
HETATM   67  H11 UNL     1      14.236   3.349   0.716  1.00  0.00           H  
HETATM   68  H12 UNL     1      12.381   2.731  -0.399  1.00  0.00           H  
HETATM   69  H13 UNL     1      12.088   2.372   1.296  1.00  0.00           H  
HETATM   70  H14 UNL     1      12.410   0.321  -0.980  1.00  0.00           H  
HETATM   71  H15 UNL     1      12.200  -0.082   0.829  1.00  0.00           H  
HETATM   72  H16 UNL     1      10.096   1.277   0.791  1.00  0.00           H  
HETATM   73  H17 UNL     1      10.508   0.427  -2.094  1.00  0.00           H  
HETATM   74  H18 UNL     1       7.966   0.074  -1.680  1.00  0.00           H  
HETATM   75  H19 UNL     1       8.353   1.750  -2.159  1.00  0.00           H  
HETATM   76  H20 UNL     1       8.454   2.401   0.276  1.00  0.00           H  
HETATM   77  H21 UNL     1       8.176   0.665   0.720  1.00  0.00           H  
HETATM   78  H22 UNL     1       6.202   2.065   1.021  1.00  0.00           H  
HETATM   79  H23 UNL     1       6.006   0.778  -0.310  1.00  0.00           H  
HETATM   80  H24 UNL     1       6.921   3.687  -0.688  1.00  0.00           H  
HETATM   81  H25 UNL     1       6.582   2.578  -2.003  1.00  0.00           H  
HETATM   82  H26 UNL     1       5.100   4.399  -1.836  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.720   4.148  -0.147  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.885   3.697  -1.725  1.00  0.00           H  
HETATM   85  H29 UNL     1       3.751   2.409  -2.534  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.756   2.535   0.382  1.00  0.00           H  
HETATM   87  H31 UNL     1       3.896   0.736   0.714  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.226   2.622  -1.572  1.00  0.00           H  
HETATM   89  H33 UNL     1       1.498   1.078  -2.972  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.710   2.459   0.610  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.097   0.474   1.854  1.00  0.00           H  
HETATM   92  H36 UNL     1       1.792   0.768   1.599  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.773  -1.509   0.269  1.00  0.00           H  
HETATM   94  H38 UNL     1       1.565  -3.650  -2.083  1.00  0.00           H  
HETATM   95  H39 UNL     1       3.291  -2.086  -1.581  1.00  0.00           H  
HETATM   96  H40 UNL     1       3.695  -3.656  -0.887  1.00  0.00           H  
HETATM   97  H41 UNL     1       4.037  -2.529   0.890  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.251  -4.707   0.533  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.013  -5.879  -1.452  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.706  -4.370  -0.025  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.715  -5.407   2.229  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.072  -3.000   2.079  1.00  0.00           H  
HETATM  103  H47 UNL     1      -1.388  -3.749   2.302  1.00  0.00           H  
HETATM  104  H48 UNL     1      -1.333   2.468  -0.140  1.00  0.00           H  
HETATM  105  H49 UNL     1      -2.525   2.281  -2.765  1.00  0.00           H  
HETATM  106  H50 UNL     1      -2.974  -0.442  -2.553  1.00  0.00           H  
HETATM  107  H51 UNL     1      -4.496   2.593  -1.683  1.00  0.00           H  
HETATM  108  H52 UNL     1      -3.260   2.896  -0.489  1.00  0.00           H  
HETATM  109  H53 UNL     1      -5.076   2.146   0.577  1.00  0.00           H  
HETATM  110  H54 UNL     1      -5.429   0.849  -0.557  1.00  0.00           H  
HETATM  111  H55 UNL     1      -4.493   0.521   2.014  1.00  0.00           H  
HETATM  112  H56 UNL     1      -2.958   0.832   1.290  1.00  0.00           H  
HETATM  113  H57 UNL     1      -3.144  -1.465   1.506  1.00  0.00           H  
HETATM  114  H58 UNL     1      -2.820  -0.891  -0.123  1.00  0.00           H  
HETATM  115  H59 UNL     1      -5.023  -1.452  -1.002  1.00  0.00           H  
HETATM  116  H60 UNL     1      -4.082  -2.848  -0.391  1.00  0.00           H  
HETATM  117  H61 UNL     1      -5.560  -2.764   1.731  1.00  0.00           H  
HETATM  118  H62 UNL     1      -6.396  -3.115   0.150  1.00  0.00           H  
HETATM  119  H63 UNL     1      -6.310  -0.482   1.747  1.00  0.00           H  
HETATM  120  H64 UNL     1      -7.051  -0.722   0.052  1.00  0.00           H  
HETATM  121  H65 UNL     1      -8.536  -2.443   1.175  1.00  0.00           H  
HETATM  122  H66 UNL     1      -7.644  -2.045   2.730  1.00  0.00           H  
HETATM  123  H67 UNL     1      -9.813  -0.839   2.501  1.00  0.00           H  
HETATM  124  H68 UNL     1      -8.414   0.204   2.795  1.00  0.00           H  
HETATM  125  H69 UNL     1      -8.431   0.748   0.245  1.00  0.00           H  
HETATM  126  H70 UNL     1      -9.804  -0.361   0.116  1.00  0.00           H  
HETATM  127  H71 UNL     1     -10.853   1.320   1.990  1.00  0.00           H  
HETATM  128  H72 UNL     1      -9.351   2.200   1.753  1.00  0.00           H  
HETATM  129  H73 UNL     1     -11.001   3.286   0.319  1.00  0.00           H  
HETATM  130  H74 UNL     1      -9.539   2.672  -0.434  1.00  0.00           H  
HETATM  131  H75 UNL     1     -11.318   2.459  -1.904  1.00  0.00           H  
HETATM  132  H76 UNL     1     -10.577   0.897  -1.601  1.00  0.00           H  
HETATM  133  H77 UNL     1     -12.972   0.747  -1.882  1.00  0.00           H  
HETATM  134  H78 UNL     1     -13.350   1.899  -0.612  1.00  0.00           H  
HETATM  135  H79 UNL     1     -12.094  -0.899  -0.311  1.00  0.00           H  
HETATM  136  H80 UNL     1     -12.456   0.112   1.113  1.00  0.00           H  
HETATM  137  H81 UNL     1     -14.853   0.175   0.530  1.00  0.00           H  
HETATM  138  H82 UNL     1     -14.148  -1.458   0.821  1.00  0.00           H  
HETATM  139  H83 UNL     1     -14.792  -0.147  -1.887  1.00  0.00           H  
HETATM  140  H84 UNL     1     -14.052  -1.826  -1.662  1.00  0.00           H  
HETATM  141  H85 UNL     1     -16.320  -2.229  -1.790  1.00  0.00           H  
HETATM  142  H86 UNL     1     -16.084  -2.092  -0.029  1.00  0.00           H  
HETATM  143  H87 UNL     1     -16.808  -0.663  -0.962  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9    9   72
CONECT    9   10   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   18   86
CONECT   17   87
CONECT   18   19   20   88
CONECT   19   89
CONECT   20   21   34   90
CONECT   21   22   91   92
CONECT   22   23
CONECT   23   24   32   93
CONECT   24   25
CONECT   25   26   28   94
CONECT   26   27   95   96
CONECT   27   97
CONECT   28   29   30   98
CONECT   29   99
CONECT   30   31   32  100
CONECT   31  101
CONECT   32   33  102
CONECT   33  103
CONECT   34   35  104
CONECT   35   36   36   37
CONECT   37   38   39  105
CONECT   38  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55   56  139  140
CONECT   56  141  142  143
END
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SMILES for HMDB0035402 (Culinariside)

CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC
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INCHI for HMDB0035402 (Culinariside)

InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h16,20,36-43,45,47-53H,3-15,17-19,21-35H2,1-2H3,(H,46,54)/b20-16+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-[(11E)-3,4-Dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanimidateHMDB
Chemical FormulaC45H87NO10
Average Molecular Weight802.173
Monoisotopic Molecular Weight801.632998009
IUPAC NameN-[(11E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanamide
Traditional NameN-[(11E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanamide
CAS Registry Number230295-19-9
SMILES
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC
InChI Identifier
InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h16,20,36-43,45,47-53H,3-15,17-19,21-35H2,1-2H3,(H,46,54)/b20-16+
InChI KeyCBRDIWBNFRUVPT-CAPFRKAQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosphingolipids
Alternative Parents
Substituents
  • Glycosphingolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • Fatty acyl
  • Monosaccharide
  • N-acyl-amine
  • Oxane
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.5e-07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP6.96ALOGPS
logP9.22ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.05ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.17 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity224.2 m³·mol⁻¹ChemAxon
Polarizability100.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+296.7831661259
DarkChem[M-H]-286.08231661259
DeepCCS[M+H]+293.86730932474
DeepCCS[M-H]-291.66430932474
DeepCCS[M-2H]-324.90430932474
DeepCCS[M+Na]+299.70130932474
AllCCS[M+H]+297.832859911
AllCCS[M+H-H2O]+297.932859911
AllCCS[M+NH4]+297.732859911
AllCCS[M+Na]+297.732859911
AllCCS[M-H]-293.432859911
AllCCS[M+Na-2H]-297.932859911
AllCCS[M+HCOO]-302.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CulinarisideCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC3811.0Standard polar33892256
CulinarisideCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC5029.4Standard non polar33892256
CulinarisideCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC5933.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Culinariside GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 10V, Positive-QTOFsplash10-007o-0101903420-36b921d782d22d63f5372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 20V, Positive-QTOFsplash10-00di-0269054100-b54d95e484b94a6ed2662016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 40V, Positive-QTOFsplash10-0229-1293200200-482915708d17260dcdc22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 10V, Negative-QTOFsplash10-0wmi-2585325390-2b6cb050d85fa1a0f3142016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 20V, Negative-QTOFsplash10-01q9-2593131300-db3eee3f4386cd9adaec2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 40V, Negative-QTOFsplash10-0c2c-9335000100-1ebfbaae15af61b46ca62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 10V, Positive-QTOFsplash10-0ue9-7011207490-7eef0a1bf85f4f1fb2a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 20V, Positive-QTOFsplash10-0piu-9223008420-b71a858614c62e40650c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 40V, Positive-QTOFsplash10-052f-9101001000-6eb9d87d0cd0580720822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 10V, Negative-QTOFsplash10-0udi-0000000190-88c9714554464bb39ce82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 20V, Negative-QTOFsplash10-0ug3-5044409460-b676e874b61c7e4e7cb72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Culinariside 40V, Negative-QTOFsplash10-0axu-9118001000-bee0ee7b900e186b72962021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014077
KNApSAcK IDC00054591
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751739
PDB IDNot Available
ChEBI ID169852
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.