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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:32:26 UTC

Update Date

2021-09-26 22:52:04 UTC

HMDB ID

HMDB0244377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

From Dolabella auricularia (sea hare)

Description

110417-88-4 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 110417-88-4. This compound has been identified in human blood as reported by (PMID: 31557052 ). From dolabella auricularia (sea hare) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically From Dolabella auricularia (sea hare) 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

  Mrv1533004171502162D          

 55 57  0  0  0  0            999 V2000
    6.1809   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282   -4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -4.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -5.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -6.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -7.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -5.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -5.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -7.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -5.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -5.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -6.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -6.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -4.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -4.6742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -6.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -5.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991   -5.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7668   -7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1700   -7.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2345   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6377   -4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -7.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -7.0703    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
  3  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
  8 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
 10 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

HMDB0251576
     RDKit          3D
Dolastatin 10
123125  0  0  0  0  0  0  0  0999 V2000
   -1.4403    3.1947   -2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    3.4621   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    2.8418   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    3.3952   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    1.3611   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.6245    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9738   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.0321    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -1.1046   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.2325    1.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.4940    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.0783    3.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.0885    3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.6347    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -1.4224    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.2336    2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -3.5238    2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.6629    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    0.3804    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -1.5330    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -2.7757    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -0.9294   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -1.7225   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -1.5241   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622   -0.1770   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    0.2649   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    1.5540   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    2.4154   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274    1.9673    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    0.6817    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -1.4115   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -2.2023   -3.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -1.7146   -4.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050   -0.3517   -5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    0.1485   -3.3904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.7459    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.5059    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.9248    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    1.3279    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.2581    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -0.0414    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.2108   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.7145   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800    0.0176   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171    1.1104   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -0.3905   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229    0.6864    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8344    0.2572    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5091    2.0102   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9015   -1.6290   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314   -1.7225    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -2.8085   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -1.2338   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -1.0568   -2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -2.5679   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6320    4.1358   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    2.4801   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.2100   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7073    3.2679    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    4.2129   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    2.6230   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1640    1.0097   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    0.6826    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.0222   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.9758    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.1920    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.9585    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.6046    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.9525    4.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.7188    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -0.5575    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.4576    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2350   -4.0186    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6896    0.5752    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2483    1.3557    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5928   -2.7874   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1819   -1.9447    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351   -0.3377   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410    1.9056   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    3.4243   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0032    2.6438    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3234   -2.5650    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.4731    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.8144    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.4302    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    2.0356    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6705   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -1.6032   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3963   -0.4546   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004171502162D          

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 31 35  1  0  0  0  0
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 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244377

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)

> <INCHI_KEY>
OFDNQWIFNXBECV-UHFFFAOYSA-N

> <FORMULA>
C42H68N6O6S

> <MOLECULAR_WEIGHT>
785.1

> <EXACT_MASS>
784.492105108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.2636514673244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.067228847333336

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.921914892969255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.302499499495731

> <JCHEM_PKA_STRONGEST_BASIC>
8.031470747479366

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
216.86270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251576
     RDKit          3D
Dolastatin 10
123125  0  0  0  0  0  0  0  0999 V2000
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   -2.0054    1.3611   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.6245    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9738   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3073    0.0885    3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9694   -1.4224    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8898   -0.2108   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.7145   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9015   -1.6290   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314   -1.7225    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -2.8085   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1521   -2.5679   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.7081   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3596   -2.1561    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -4.0186    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0482   -0.0449    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    1.3557    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.0898   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.7874   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -2.2667   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819   -1.9447    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351   -0.3377   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410    1.9056   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    3.4243   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0032    2.6438    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    0.3843    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -2.3567   -5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    0.2298   -5.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.2434    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.5650    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.4731    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.8144    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.4302    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    2.0356    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6705   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -1.6032   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3963   -0.4546   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8334    0.8320    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5599    1.1017    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8197   -0.1730    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063   -0.5706   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    2.6043   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6916    1.7883   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354    2.5752   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729   -0.8233    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449   -2.6617    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961   -1.8472    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6851   -2.8132   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9835   -3.6751   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.9184   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.5049   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.0491   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.2256   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.8039   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.0548   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -3.1686   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -2.3401   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      11.538  -5.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.247  -7.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.411  -8.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.866  -7.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.120  -9.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.665 -10.173   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.500  -9.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.045  -9.669   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.881  -8.661   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.754 -11.182   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.807 -12.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.062 -13.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.550 -13.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.360 -11.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.011 -11.091   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.982  -9.551   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.633  -8.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.693 -11.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.723 -13.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.345 -11.142   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.315  -9.603   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.026 -11.938   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.322 -11.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.641 -11.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.989 -11.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.308 -12.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.656 -11.297   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.686  -9.757   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.367  -8.962   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.019  -9.706   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.352  -9.654   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.615  -8.773   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.168  -7.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.372  -7.270   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       0.876  -8.725   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      10.373 -11.686   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.538 -12.694   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.284 -10.677   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.993 -12.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.739 -10.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.030  -8.661   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.903 -11.182   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      17.358 -10.677   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.522 -11.686   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.231 -13.198   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.978 -11.182   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.142 -12.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.597 -11.686   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.851 -13.702   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      20.269  -9.669   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      19.104  -8.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.724  -9.165   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.612 -12.694   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.776 -13.702   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.157 -13.198   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36    6   37                                                       
CONECT   37   36                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   42   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0253628
HETATM    1  C1  UNL     1      -3.725   5.228  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.779   3.762  -0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.459   3.075  -0.383  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.057   3.121   1.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.455   1.750  -1.105  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.209   0.940  -0.975  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.052   1.768  -1.430  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.286   1.153  -1.313  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.513   0.363  -0.354  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.325   1.424  -2.236  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.206   2.216  -3.418  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.576   2.422  -3.985  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.524   1.900  -2.938  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.718   0.974  -2.085  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.895  -0.430  -2.480  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.135  -1.287  -1.726  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.164  -1.978  -2.461  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.303  -0.970  -2.482  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.294  -2.447  -2.875  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.109  -0.720  -1.319  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.770   0.177  -0.475  1.00  0.00           O  
HETATM   22  N2  UNL     1       7.331  -1.388  -0.959  1.00  0.00           N  
HETATM   23  C18 UNL     1       8.051  -1.026   0.238  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.074  -2.085   1.292  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.814  -1.608   2.499  1.00  0.00           C  
HETATM   26  C21 UNL     1      10.135  -1.826   2.628  1.00  0.00           C  
HETATM   27  C22 UNL     1      10.822  -1.378   3.758  1.00  0.00           C  
HETATM   28  C23 UNL     1      10.145  -0.708   4.746  1.00  0.00           C  
HETATM   29  C24 UNL     1       8.793  -0.486   4.609  1.00  0.00           C  
HETATM   30  C25 UNL     1       8.119  -0.926   3.502  1.00  0.00           C  
HETATM   31  C26 UNL     1       9.443  -0.557  -0.080  1.00  0.00           C  
HETATM   32  N3  UNL     1      10.299  -1.146  -0.902  1.00  0.00           N  
HETATM   33  C27 UNL     1      11.472  -0.626  -1.090  1.00  0.00           C  
HETATM   34  C28 UNL     1      11.774   0.525  -0.418  1.00  0.00           C  
HETATM   35  S1  UNL     1      10.337   0.803   0.461  1.00  0.00           S  
HETATM   36  O4  UNL     1      -1.037   0.122   0.080  1.00  0.00           O  
HETATM   37  C29 UNL     1      -1.076  -1.222  -0.301  1.00  0.00           C  
HETATM   38  N4  UNL     1      -3.698   1.061  -1.195  1.00  0.00           N  
HETATM   39  C30 UNL     1      -4.354   1.236  -2.566  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.476   0.273  -0.378  1.00  0.00           C  
HETATM   41  O5  UNL     1      -5.606  -0.100  -1.006  1.00  0.00           O  
HETATM   42  C32 UNL     1      -4.445  -0.287   0.951  1.00  0.00           C  
HETATM   43  N5  UNL     1      -5.550  -1.240   1.186  1.00  0.00           N  
HETATM   44  C33 UNL     1      -6.921  -0.935   1.142  1.00  0.00           C  
HETATM   45  O6  UNL     1      -7.254   0.251   0.901  1.00  0.00           O  
HETATM   46  C34 UNL     1      -8.023  -1.894   1.357  1.00  0.00           C  
HETATM   47  C35 UNL     1      -8.188  -2.764   0.146  1.00  0.00           C  
HETATM   48  C36 UNL     1      -6.933  -3.553  -0.115  1.00  0.00           C  
HETATM   49  C37 UNL     1      -9.336  -3.744   0.317  1.00  0.00           C  
HETATM   50  N6  UNL     1      -9.246  -1.180   1.666  1.00  0.00           N  
HETATM   51  C38 UNL     1      -9.148  -0.428   2.888  1.00  0.00           C  
HETATM   52  C39 UNL     1      -9.608  -0.282   0.609  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.220   0.546   2.156  1.00  0.00           C  
HETATM   54  C41 UNL     1      -4.244  -0.482   3.344  1.00  0.00           C  
HETATM   55  C42 UNL     1      -5.187   1.628   2.449  1.00  0.00           C  
HETATM   56  H1  UNL     1      -3.683   5.909  -1.070  1.00  0.00           H  
HETATM   57  H2  UNL     1      -2.788   5.344   0.388  1.00  0.00           H  
HETATM   58  H3  UNL     1      -4.594   5.517   0.427  1.00  0.00           H  
HETATM   59  H4  UNL     1      -4.622   3.299  -0.106  1.00  0.00           H  
HETATM   60  H5  UNL     1      -4.045   3.788  -1.702  1.00  0.00           H  
HETATM   61  H6  UNL     1      -1.721   3.776  -0.926  1.00  0.00           H  
HETATM   62  H7  UNL     1      -2.903   3.200   1.733  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.419   2.287   1.375  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.439   4.043   1.268  1.00  0.00           H  
HETATM   65  H10 UNL     1      -2.267   2.198  -2.207  1.00  0.00           H  
HETATM   66  H11 UNL     1      -1.324   0.181  -1.876  1.00  0.00           H  
HETATM   67  H12 UNL     1      -0.191   1.962  -2.536  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.053   2.797  -0.994  1.00  0.00           H  
HETATM   69  H14 UNL     1       1.585   1.698  -4.166  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.752   3.209  -3.241  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.766   3.473  -4.283  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.754   1.812  -4.911  1.00  0.00           H  
HETATM   73  H18 UNL     1       4.840   2.804  -2.342  1.00  0.00           H  
HETATM   74  H19 UNL     1       5.443   1.487  -3.341  1.00  0.00           H  
HETATM   75  H20 UNL     1       3.982   1.145  -0.997  1.00  0.00           H  
HETATM   76  H21 UNL     1       3.471  -0.523  -3.545  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.634  -2.638  -1.765  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.398  -1.278  -2.861  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.641  -2.479  -3.303  1.00  0.00           H  
HETATM   80  H25 UNL     1       5.771  -0.478  -3.416  1.00  0.00           H  
HETATM   81  H26 UNL     1       4.658  -3.041  -2.203  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.342  -2.783  -2.890  1.00  0.00           H  
HETATM   83  H28 UNL     1       4.954  -2.495  -3.933  1.00  0.00           H  
HETATM   84  H29 UNL     1       7.688  -2.136  -1.564  1.00  0.00           H  
HETATM   85  H30 UNL     1       7.508  -0.155   0.685  1.00  0.00           H  
HETATM   86  H31 UNL     1       7.057  -2.369   1.619  1.00  0.00           H  
HETATM   87  H32 UNL     1       8.565  -3.005   0.945  1.00  0.00           H  
HETATM   88  H33 UNL     1      10.751  -2.353   1.891  1.00  0.00           H  
HETATM   89  H34 UNL     1      11.889  -1.563   3.845  1.00  0.00           H  
HETATM   90  H35 UNL     1      10.689  -0.366   5.622  1.00  0.00           H  
HETATM   91  H36 UNL     1       8.237   0.042   5.375  1.00  0.00           H  
HETATM   92  H37 UNL     1       7.049  -0.772   3.346  1.00  0.00           H  
HETATM   93  H38 UNL     1      12.211  -1.106  -1.777  1.00  0.00           H  
HETATM   94  H39 UNL     1      12.716   1.106  -0.452  1.00  0.00           H  
HETATM   95  H40 UNL     1      -2.073  -1.470  -0.746  1.00  0.00           H  
HETATM   96  H41 UNL     1      -0.951  -1.843   0.595  1.00  0.00           H  
HETATM   97  H42 UNL     1      -0.271  -1.445  -1.002  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.647   1.635  -3.279  1.00  0.00           H  
HETATM   99  H44 UNL     1      -5.221   1.876  -2.476  1.00  0.00           H  
HETATM  100  H45 UNL     1      -4.671   0.239  -2.928  1.00  0.00           H  
HETATM  101  H46 UNL     1      -3.547  -0.992   0.961  1.00  0.00           H  
HETATM  102  H47 UNL     1      -5.332  -2.244   1.432  1.00  0.00           H  
HETATM  103  H48 UNL     1      -7.809  -2.587   2.207  1.00  0.00           H  
HETATM  104  H49 UNL     1      -8.368  -2.143  -0.762  1.00  0.00           H  
HETATM  105  H50 UNL     1      -7.164  -4.384  -0.869  1.00  0.00           H  
HETATM  106  H51 UNL     1      -6.570  -4.111   0.770  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.161  -2.953  -0.631  1.00  0.00           H  
HETATM  108  H53 UNL     1      -9.457  -4.018   1.377  1.00  0.00           H  
HETATM  109  H54 UNL     1     -10.267  -3.345  -0.150  1.00  0.00           H  
HETATM  110  H55 UNL     1      -9.059  -4.669  -0.224  1.00  0.00           H  
HETATM  111  H56 UNL     1      -8.306  -0.713   3.538  1.00  0.00           H  
HETATM  112  H57 UNL     1      -9.048   0.679   2.703  1.00  0.00           H  
HETATM  113  H58 UNL     1     -10.125  -0.527   3.417  1.00  0.00           H  
HETATM  114  H59 UNL     1      -9.584   0.796   0.964  1.00  0.00           H  
HETATM  115  H60 UNL     1     -10.695  -0.412   0.308  1.00  0.00           H  
HETATM  116  H61 UNL     1      -9.059  -0.383  -0.333  1.00  0.00           H  
HETATM  117  H62 UNL     1      -3.165   0.870   2.172  1.00  0.00           H  
HETATM  118  H63 UNL     1      -3.456  -0.228   4.077  1.00  0.00           H  
HETATM  119  H64 UNL     1      -5.211  -0.458   3.839  1.00  0.00           H  
HETATM  120  H65 UNL     1      -3.994  -1.485   2.947  1.00  0.00           H  
HETATM  121  H66 UNL     1      -5.589   2.213   1.645  1.00  0.00           H  
HETATM  122  H67 UNL     1      -4.665   2.359   3.143  1.00  0.00           H  
HETATM  123  H68 UNL     1      -5.972   1.188   3.128  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    5   61
CONECT    4   62   63   64
CONECT    5    6   38   65
CONECT    6    7   36   66
CONECT    7    8   67   68
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75
CONECT   15   16   18   76
CONECT   16   17
CONECT   17   77   78   79
CONECT   18   19   20   80
CONECT   19   81   82   83
CONECT   20   21   21   22
CONECT   22   23   84
CONECT   23   24   31   85
CONECT   24   25   86   87
CONECT   25   26   26   30
CONECT   26   27   88
CONECT   27   28   28   89
CONECT   28   29   90
CONECT   29   30   30   91
CONECT   30   92
CONECT   31   32   32   35
CONECT   32   33
CONECT   33   34   34   93
CONECT   34   35   94
CONECT   36   37
CONECT   37   95   96   97
CONECT   38   39   40
CONECT   39   98   99  100
CONECT   40   41   41   42
CONECT   42   43   53  101
CONECT   43   44  102
CONECT   44   45   45   46
CONECT   46   47   50  103
CONECT   47   48   49  104
CONECT   48  105  106  107
CONECT   49  108  109  110
CONECT   50   51   52
CONECT   51  111  112  113
CONECT   52  114  115  116
CONECT   53   54   55  117
CONECT   54  118  119  120
CONECT   55  121  122  123
END

HMDB0251576
     RDKit          3D
Dolastatin 10
123125  0  0  0  0  0  0  0  0999 V2000
   -1.4403    3.1947   -2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    3.4621   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    2.8418   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    3.3952   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    1.3611   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.6245    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9738   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.0321    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -1.1046   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.2325    1.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.4940    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.0783    3.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.0885    3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -0.6347    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -1.4224    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.2336    2.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -3.5238    2.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.6629    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    0.3804    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -1.5330    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -2.7757    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -0.9294   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -1.7225   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -1.5241   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7622   -0.1770   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    0.2649   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    1.5540   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    2.4154   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274    1.9673    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    0.6817    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074   -1.4115   -2.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -2.2023   -3.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -1.7146   -4.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050   -0.3517   -5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    0.1485   -3.3904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.7459    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.5059    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.9248    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    1.3279    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.2581    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -0.0414    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.2108   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.7145   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800    0.0176   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171    1.1104   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780   -0.3905   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229    0.6864    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8344    0.2572    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5091    2.0102   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9015   -1.6290   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314   -1.7225    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -2.8085   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -1.2338   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -1.0568   -2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -2.5679   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.7081   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    4.1358   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    2.4801   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.2100   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    4.6009   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    3.2679    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    4.2129   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    2.6230   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402    3.7838    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0097   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    0.6826    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.0222   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.9758    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    2.1920    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.9585    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.6046    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.9525    4.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.7188    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -0.5575    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.4576    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.1561    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -4.0186    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -3.5584    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -4.1246    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.1881    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    0.5752    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -0.0449    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    1.3557    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.0898   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -2.7874   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -2.2667   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819   -1.9447    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351   -0.3377   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410    1.9056   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    3.4243   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0032    2.6438    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    0.3843    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -2.3567   -5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    0.2298   -5.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.2434    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.5650    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.4731    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.8144    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.4302    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    2.0356    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6705   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -1.6032   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3963   -0.4546   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8334    0.8320    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5599    1.1017    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8197   -0.1730    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063   -0.5706   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    2.6043   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6916    1.7883   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354    2.5752   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729   -0.8233    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449   -2.6617    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1961   -1.8472    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6851   -2.8132   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9835   -3.6751   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.9184   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -1.5049   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.0491   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -1.2256   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.8039   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -3.0548   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -3.1686   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -2.3401   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 55123  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
deo-Dola 10	MeSH
deo-Dolastatin 10	MeSH
Isodolastatin 10	MeSH
2-(Dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanimidate	Generator

Chemical Formula

C₄₂H₆₈N₆O₆S

Average Molecular Weight

785.1

Monoisotopic Molecular Weight

784.492105108

IUPAC Name

2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C

InChI Identifier

InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)

InChI Key

OFDNQWIFNXBECV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Thiazole
Tertiary carboxylic acid amide
Heteroaromatic compound
Azole
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Amino acids and peptides (C11280 )

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	4.81	ALOGPS
logP	5.07	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.41 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	216.86 m³·mol⁻¹	ChemAxon
Polarizability	87.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	271.285	30932474
DeepCCS	[M-H]-	269.46	30932474
DeepCCS	[M-2H]-	302.83	30932474
DeepCCS	[M+Na]+	276.891	30932474
AllCCS	[M+H]+	287.8	32859911
AllCCS	[M+H-H2O]+	287.8	32859911
AllCCS	[M+NH4]+	287.8	32859911
AllCCS	[M+Na]+	287.8	32859911
AllCCS	[M-H]-	234.8	32859911
AllCCS	[M+Na-2H]-	240.4	32859911
AllCCS	[M+HCOO]-	246.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
From Dolabella auricularia (sea hare),1TMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	4718.7	Semi standard non polar	33892256
From Dolabella auricularia (sea hare),1TMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	4610.3	Standard non polar	33892256
From Dolabella auricularia (sea hare),1TMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	6382.3	Standard polar	33892256
From Dolabella auricularia (sea hare),1TMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C	4787.7	Semi standard non polar	33892256
From Dolabella auricularia (sea hare),1TMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C	4638.0	Standard non polar	33892256
From Dolabella auricularia (sea hare),1TMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C	6413.5	Standard polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	4923.5	Semi standard non polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	4762.2	Standard non polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #1	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N(C(CC1=CC=CC=C1)C1=NC=CS1)[Si](C)(C)C(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C	6354.4	Standard polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C(C)(C)C	4991.6	Semi standard non polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C(C)(C)C	4779.1	Standard non polar	33892256
From Dolabella auricularia (sea hare),1TBDMS,isomer #2	CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)C(C(C)C)N(C(=O)C(C(C)C)N(C)C)[Si](C)(C)C(C)(C)C	6389.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 10V, Positive-QTOF	splash10-0550-0361020900-e8214dbba59f7401403f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 20V, Positive-QTOF	splash10-0ufr-0921030000-8f6c9d00242c7ab07cc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 40V, Positive-QTOF	splash10-0pb9-4920030100-8c28582e207943653782	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 10V, Negative-QTOF	splash10-001i-1143430900-55edb6479ee82ef4d952	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 20V, Negative-QTOF	splash10-0002-3920003100-f746e4953dab2c7b2ef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - From Dolabella auricularia (sea hare) 40V, Negative-QTOF	splash10-005a-6926445600-6479cecc9f360868fa6b	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

C00044726

Chemspider ID

90560

KEGG Compound ID

C11280

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100208

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 From Dolabella auricularia (sea hare) (HMDB0244377)

MOL for HMDB0244377 (From Dolabella auricularia (sea hare))

3D MOL for HMDB0244377 (From Dolabella auricularia (sea hare))

3D SDF for HMDB0244377 (From Dolabella auricularia (sea hare))

3D-SDF for HMDB0244377 (From Dolabella auricularia (sea hare))

PDB for HMDB0244377 (From Dolabella auricularia (sea hare))

3D PDB for HMDB0244377 (From Dolabella auricularia (sea hare))

SMILES for HMDB0244377 (From Dolabella auricularia (sea hare))

INCHI for HMDB0244377 (From Dolabella auricularia (sea hare))

Structure for HMDB0244377 (From Dolabella auricularia (sea hare))

3D Structure for HMDB0244377 (From Dolabella auricularia (sea hare))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra