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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:19:03 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242224

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Xestospongin C

Description

(-)-Xestospongin C, also known as xec compound, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on (-)-Xestospongin C. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-xestospongin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Xestospongin C 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

  Mrv0541 04121518172D          

 32 36  0  0  0  0            999 V2000
    2.2896   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    2.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    2.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.3437    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 23 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END

HMDB0259930
     RDKit          3D
xestospongin c
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.1560    3.4939    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    3.3812   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4891    1.7742    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.1946    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    2.0475   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    1.4647    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.0605   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.7114    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.0783   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.9248    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3245   -2.8539   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1290   -3.9369   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -3.6605    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -2.2108    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.0634    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.2093   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -1.9034   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -1.7308   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -0.3387    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.5093   -0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    1.8744   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    2.5525    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.3630   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    3.1642    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.7046   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    1.0323   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.1702    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1541    2.5375    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8311    2.5484   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    4.3463   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    3.8988    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1384    1.1913    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    1.9773   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0890    2.0825   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.3504    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2701   -0.3577   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.4372   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -2.0663   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7056   -2.4987   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -3.9719   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.9336    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.3508   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1863   -4.5224   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -4.2594    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -3.9346    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.8731   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3515   -1.6332    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.0830    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1296   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.4892   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2795    0.0604   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.3206    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.9622    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.3901   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    3.6418    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    2.1237    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    2.7755   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.0428    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1396    0.1233    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.3223   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
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  2 35  1  0
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  8 47  1  0
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 11 50  1  0
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 15 57  1  0
 15 58  1  0
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 17 61  1  0
 17 62  1  0
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 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
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 25 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 32 82  1  0
M  END

  Mrv0541 04121518172D          

 32 36  0  0  0  0            999 V2000
    2.2896   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    2.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0247    1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2093    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1102   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6563    3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 23 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242224

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2CCCCCCC3CCN4CCCC(CCCCCCC5CCN(C1)C2O5)C4O3

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2

> <INCHI_KEY>
PQYOPBRFUUEHRC-UHFFFAOYSA-N

> <FORMULA>
C28H50N2O2

> <MOLECULAR_WEIGHT>
446.72

> <EXACT_MASS>
446.387228858

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85183968207055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.535145120666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.796521812092833

> <JCHEM_POLAR_SURFACE_AREA>
24.94

> <JCHEM_REFRACTIVITY>
132.55599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259930
     RDKit          3D
xestospongin c
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.1560    3.4939    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    3.3812   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    3.0921   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.7742    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.1946    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    2.0475   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    1.4647    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.0605   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.7114    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.0783   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.9248    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -2.3345    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -2.8539   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -2.6576   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -3.9369   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -3.6605    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -2.2108    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.0634    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.2093   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -1.9034   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -1.7308   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -0.3387    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.5093   -0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    1.8744   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    2.5525    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.3630   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    3.1642    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.7046   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    1.0323   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.1702    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.9803    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -0.2633   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    2.5375    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    4.3315    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    2.5484   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    4.3463   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    3.8988    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.1255   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.0343   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.9688    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.1913    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    1.9773   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    3.0710    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890    2.0825   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.3504    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.1865   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -0.3577   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.4372   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -2.0663   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -2.8329    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -3.9654    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.7834    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -2.4987   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -3.9719   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.9336    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.3508   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -4.6167    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -4.5224   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -4.2594    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -3.9346    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.8731   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.5713    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.6332    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.0830    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1296   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.4892   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -2.9770   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -1.9066   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -2.5133    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.0604   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.3206    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.9622    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.3901   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    3.6418    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    2.1237    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    2.7755   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.0428    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    2.5908    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    4.7800   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    3.1882   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.1233    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.3223   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 28  1  1  0
 32  5  1  0
 32  9  1  0
 30 19  1  0
 30 23  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
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 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       4.274  -1.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.866  -0.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.720   0.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.513   1.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.625   3.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.075   1.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.575   1.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.626   2.556   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.176   4.028   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.226   5.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.776   6.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.276   6.974   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.768   8.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.274   8.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.805   8.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.213   7.648   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.360   6.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.132   5.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.455   3.781   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.848   4.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.113   3.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.984   2.023   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.591   1.368   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.462  -0.167   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.069  -0.823   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.804   0.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.312  -1.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.806  -1.400   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.933   1.591   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.326   2.246   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.225   5.848   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.675   4.375   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27    1                                                       
CONECT   29   26   30                                                       
CONECT   30   29   19   23                                                  
CONECT   31   12   32                                                       
CONECT   32   31    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0242224
HETATM    1  C1  UNL     1       0.123  -2.704   0.379  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.600  -2.522  -0.929  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.571  -1.368  -0.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.954  -1.932  -0.764  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.937  -1.052   0.012  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.285  -1.774  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.355  -1.068   0.691  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.862   0.369   0.910  1.00  0.00           C  
HETATM    9  N1  UNL     1      -5.370   0.805  -0.401  1.00  0.00           N  
HETATM   10  C9  UNL     1      -5.453   2.263  -0.384  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.516   2.665   0.763  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.157   2.195   0.412  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.418   3.378  -0.231  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.088   2.972  -0.776  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.041   3.895  -0.203  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.891   3.088   0.701  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.708   2.203  -0.202  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.679   1.344   0.542  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.867   0.961  -0.334  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.062   1.689   0.172  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.371   1.064  -0.155  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.336  -0.419  -0.330  1.00  0.00           C  
HETATM   23  N2  UNL     1       5.165  -0.920   0.400  1.00  0.00           N  
HETATM   24  C22 UNL     1       5.241  -2.351   0.558  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.430  -2.985  -0.539  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.994  -2.549  -0.354  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.427  -3.394   0.780  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.059  -3.886   0.344  1.00  0.00           C  
HETATM   29  O1  UNL     1       2.865  -1.211  -0.053  1.00  0.00           O  
HETATM   30  C27 UNL     1       4.009  -0.521  -0.397  1.00  0.00           C  
HETATM   31  O2  UNL     1      -3.025   1.129  -0.374  1.00  0.00           O  
HETATM   32  C28 UNL     1      -4.053   0.323  -0.661  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.640  -2.793   1.180  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.667  -1.741   0.601  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.097  -2.377  -1.772  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.135  -3.486  -1.143  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.355  -0.733   0.089  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.462  -0.748  -1.708  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.986  -2.922  -0.268  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.361  -2.100  -1.796  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.570  -0.985   1.034  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.544  -1.800  -1.170  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.155  -2.802   0.253  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.294  -1.017   0.072  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.579  -1.523   1.656  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.676   1.022   1.240  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.039   0.290   1.650  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.024   2.708  -1.296  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.489   2.538  -0.186  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.902   2.326   1.735  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.571   3.793   0.798  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.599   2.018   1.379  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.372   4.182   0.515  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.114   3.753  -1.036  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.917   1.916  -0.562  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.108   3.167  -1.885  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.498   4.695   0.447  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.525   4.442  -0.986  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.547   3.796   1.225  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.230   2.513   1.377  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.270   2.888  -0.890  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.084   1.572  -0.839  1.00  0.00           H  
HETATM   63  H31 UNL     1       3.016   1.929   1.442  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.174   0.437   0.961  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.642   1.340  -1.372  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.932   1.847   1.278  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.038   2.722  -0.264  1.00  0.00           H  
HETATM   68  H36 UNL     1       7.069   1.274   0.705  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.875   1.547  -1.038  1.00  0.00           H  
HETATM   70  H38 UNL     1       6.154  -0.645  -1.408  1.00  0.00           H  
HETATM   71  H39 UNL     1       7.246  -0.931   0.011  1.00  0.00           H  
HETATM   72  H40 UNL     1       6.262  -2.741   0.644  1.00  0.00           H  
HETATM   73  H41 UNL     1       4.725  -2.594   1.518  1.00  0.00           H  
HETATM   74  H42 UNL     1       4.485  -4.098  -0.399  1.00  0.00           H  
HETATM   75  H43 UNL     1       4.815  -2.790  -1.549  1.00  0.00           H  
HETATM   76  H44 UNL     1       2.463  -2.762  -1.316  1.00  0.00           H  
HETATM   77  H45 UNL     1       3.058  -4.260   1.017  1.00  0.00           H  
HETATM   78  H46 UNL     1       2.326  -2.797   1.721  1.00  0.00           H  
HETATM   79  H47 UNL     1       0.738  -4.688   1.039  1.00  0.00           H  
HETATM   80  H48 UNL     1       1.164  -4.323  -0.672  1.00  0.00           H  
HETATM   81  H49 UNL     1       4.262  -0.828  -1.452  1.00  0.00           H  
HETATM   82  H50 UNL     1      -4.017   0.082  -1.766  1.00  0.00           H  
CONECT    1    2   28   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   32   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   32
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   31   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   30   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   30
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   29   76
CONECT   27   28   77   78
CONECT   28   79   80
CONECT   29   30
CONECT   30   81
CONECT   31   32
CONECT   32   82
END

HMDB0259930
     RDKit          3D
xestospongin c
 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.1560    3.4939    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    3.3812   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    3.0921   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.7742    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.1946    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    2.0475   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    1.4647    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.0605   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.7114    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676   -2.0783   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.9248    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -2.3345    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -2.8539   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -2.6576   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -3.9369   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -3.6605    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -2.2108    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.0634    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.2093   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -1.9034   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -1.7308   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -0.3387    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.5093   -0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    1.8744   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    2.5525    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    2.3630   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    3.1642    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.7046   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    1.0323   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.1702    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.9803    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -0.2633   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    2.5375    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    4.3315    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    2.5484   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    4.3463   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    3.8988    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.1255   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.0343   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.9688    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.1913    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    1.9773   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    3.0710    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890    2.0825   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.3504    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.1865   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -0.3577   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.4372   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -2.0663   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -2.8329    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -3.9654    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.7834    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -2.4987   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878   -3.9719   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.9336    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.3508   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -4.6167    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -4.5224   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -4.2594    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -3.9346    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.8731   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.5713    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.6332    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.0830    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1296   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.4892   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -2.9770   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -1.9066   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -2.5133    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.0604   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.3206    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.9622    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.3901   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    3.6418    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    2.1237    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    2.7755   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.0428    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    2.5908    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    4.7800   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    3.1882   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.1233    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.3223   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 12 31  1  0
 31 32  1  0
 28  1  1  0
 32  5  1  0
 32  9  1  0
 30 19  1  0
 30 23  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XeC compound	HMDB

Chemical Formula

C₂₈H₅₀N₂O₂

Average Molecular Weight

446.72

Monoisotopic Molecular Weight

446.387228858

IUPAC Name

9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane

Traditional Name

9,30-dioxa-11,25-diazapentacyclo[20.6.2.2⁸,¹¹.0¹⁰,¹⁵.0²⁵,²⁹]dotriacontane

CAS Registry Number

Not Available

SMILES

C1CC2CCCCCCC3CCN4CCCC(CCCCCCC5CCN(C1)C2O5)C4O3

InChI Identifier

InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2

InChI Key

PQYOPBRFUUEHRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Oxazinane
1,3-oxazinane
Hemiaminal
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	6.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	24.94 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.56 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	217.239	30932474
DeepCCS	[M-H]-	214.689	30932474
DeepCCS	[M-2H]-	249.602	30932474
DeepCCS	[M+Na]+	225.892	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Xestospongin C	C1CC2CCCCCCC3CCN4CCCC(CCCCCCC5CCN(C1)C2O5)C4O3	3477.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-2000900000-fed319571b902337c1f4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Xestospongin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 10V, Positive-QTOF	splash10-0002-0000900000-4c524687410de468c622	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 20V, Positive-QTOF	splash10-0002-0000900000-4c524687410de468c622	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 40V, Positive-QTOF	splash10-00kb-0000900000-3657aee6b9c79fc1e8d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 10V, Negative-QTOF	splash10-0002-0000900000-a2b5fe1402851f07b039	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 20V, Negative-QTOF	splash10-0002-0000900000-a2b5fe1402851f07b039	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Xestospongin C 40V, Negative-QTOF	splash10-0006-0000900000-600006add6b9028385d5	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

5499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5701

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (-)-Xestospongin C (HMDB0242224)

MOL for HMDB0242224 ((-)-Xestospongin C)

3D MOL for HMDB0242224 ((-)-Xestospongin C)

3D SDF for HMDB0242224 ((-)-Xestospongin C)

3D-SDF for HMDB0242224 ((-)-Xestospongin C)

PDB for HMDB0242224 ((-)-Xestospongin C)

3D PDB for HMDB0242224 ((-)-Xestospongin C)

SMILES for HMDB0242224 ((-)-Xestospongin C)

INCHI for HMDB0242224 ((-)-Xestospongin C)

Structure for HMDB0242224 ((-)-Xestospongin C)

3D Structure for HMDB0242224 ((-)-Xestospongin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra