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Showing metabocard for Odalasvir (HMDB0255919)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:54:23 UTC
Update Date2021-09-26 23:11:10 UTC
HMDB IDHMDB0255919
Secondary Accession NumbersNone
Metabolite Identification
Common NameOdalasvir
DescriptionOdalasvir belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Odalasvir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Odalasvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Odalasvir 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255919 (Odalasvir)

  Mrv1652309112117542D          

 74 84  0  0  0  0            999 V2000
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   -5.4323    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0255919 (Odalasvir)

HMDB0255919
     RDKit          3D
Odalasvir
146156  0  0  0  0  0  0  0  0999 V2000
   -7.5127    1.1176    5.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    1.4504    4.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930    1.3370    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903    0.9144    3.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2829    1.6795    1.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    1.5546    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    1.1810   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0255919 (Odalasvir)

  Mrv1652309112117542D          

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 43 44  2  0  0  0  0
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 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
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 48 50  1  0  0  0  0
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 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
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 68 69  1  0  0  0  0
  4 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255919

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(C)C)C(=O)N1C(CC2CCCCC12)C1=NC2=C(N1)C=C(C=C2)C1=C2CCC3=CC(=C(CCC(C=C2)=C1)C=C3)C1=CC2=C(C=C1)N=C(N2)C1CC2CCCCC2N1C(=O)C(NC(=O)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)

> <INCHI_KEY>
LSYBRGMTRKJATA-UHFFFAOYSA-N

> <FORMULA>
C60H72N8O6

> <MOLECULAR_WEIGHT>
1001.286

> <EXACT_MASS>
1000.55748207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
112.8685758997282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{1-[2-(6-{11-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-octahydro-1H-indol-2-yl)-1H-1,3-benzodiazol-6-yl]tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1H-1,3-benzodiazol-2-yl)-octahydro-1H-indol-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
11.168475832666669

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.54035151660243

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.940655177344754

> <JCHEM_PKA_STRONGEST_BASIC>
5.253704587142099

> <JCHEM_POLAR_SURFACE_AREA>
174.63999999999996

> <JCHEM_REFRACTIVITY>
283.8838

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{1-[2-(5-{11-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-octahydroindol-2-yl)-3H-1,3-benzodiazol-5-yl]tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-3H-1,3-benzodiazol-2-yl)-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255919 (Odalasvir)

HMDB0255919
     RDKit          3D
Odalasvir
146156  0  0  0  0  0  0  0  0999 V2000
   -7.5127    1.1176    5.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    1.4504    4.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930    1.3370    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3903    0.9144    3.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2829    1.6795    1.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    1.5546    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6221    1.1810   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602    1.8008   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    0.2751   -1.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462   -0.6515   -1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137   -0.8636   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0181   -1.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.6176   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.2324   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.1783    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -2.4597    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6020   -3.9737   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -5.1534   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -6.0649    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -5.7150    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -4.5186    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -4.0045    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -3.3109    3.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -3.4830    2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -4.7232    2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -5.0454    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -4.1666    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.8957    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -1.6105   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.9072   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    0.3164   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.7922   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.8857   -2.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    1.8136   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828    2.6792   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    4.0933   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    4.7591   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    6.0408   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    5.6385   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    5.0870    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085    4.4193    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709    3.7220    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    2.6843   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    1.6996   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    0.9376   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970    1.4000    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673    0.2904    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    0.4164    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    1.4448    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -0.6409   -0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -0.5486   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    0.8624    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246   -0.4243    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030    0.6371    2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    0.6683   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.0429   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -1.1255   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -2.6001    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -4.8415   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -5.2737   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -2.8577   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179   -1.9654   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -2.0930   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792   -0.3859   -3.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1545   -0.5970   -3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8403   -0.0597   -4.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3239    0.0493   -4.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6377   -0.8985   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8775   -0.4979   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6718    0.2203   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076    2.9895    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2822    3.9569    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    3.0155   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    1.6013    5.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    1.5238    6.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4229    0.0239    5.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2529    2.0138    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492    0.9498    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2336   -1.6669   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.8149   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.7789    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -3.1213   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -7.1240    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -6.6348    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -3.3066    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -4.7756    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -3.7044    4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -2.2722    3.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -5.6207    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -6.0790    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.1687   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    0.9033   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    2.3609   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    4.5918   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    4.1714   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6791    6.6225    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1088    5.9770    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2258   -1.7420    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -1.5165    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -4.2177   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -5.7551   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0159    3.7918    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358    2.7542   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294    2.2623   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    4.0372   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 47 53  1  0
 53 54  1  0
 53 55  1  0
 35 56  1  0
 56 57  1  0
 57 58  2  0
 29 59  2  0
 28 60  1  0
 60 61  1  0
 16 62  1  0
 62 63  2  0
 63 64  1  0
 10 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
  6 72  1  0
 72 73  1  0
 72 74  1  0
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 64 11  1  0
 71 66  1  0
 63 13  1  0
 22 17  1  0
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 61 19  1  0
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  1 75  1  0
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 40100  1  0
 40101  1  0
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 47107  1  0
 48108  1  0
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 52110  1  0
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 53112  1  0
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 72140  1  0
 73141  1  0
 73142  1  0
 73143  1  0
 74144  1  0
 74145  1  0
 74146  1  0
M  END
Download

PDB for HMDB0255919 (Odalasvir)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.387   0.808   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.226   2.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.737   3.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.764   2.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.602   3.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.140   3.229   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -7.903   4.682   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.602   6.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.090   6.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.488   7.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.400   9.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.912   8.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.513   7.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.141   6.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.382   4.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.293   3.834   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.534   2.313   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.162   1.614   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.073   2.703   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.772   4.075   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.586   2.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.187   0.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.276  -0.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.763   0.126   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.301   0.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.071   1.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.404   2.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.944   2.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.278   1.752   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.048   0.418   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.048  -1.122   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.278  -2.455   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.944  -3.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.404  -3.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.071  -2.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.301  -1.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.421  -1.053   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.421   0.349   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.927  -1.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.927   0.349   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.535  -1.520   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.934  -3.008   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.422  -3.406   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.511  -2.317   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.112  -0.830   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.624  -0.431   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      11.883  -3.017   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      11.642  -4.538   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      10.121  -4.779   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.731  -5.627   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.490  -7.148   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.862  -7.847   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.261  -9.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.748  -9.733   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.837  -8.644   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.438  -7.156   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.951  -6.758   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      14.252  -5.386   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.951  -4.014   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      14.112  -2.722   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.489  -3.933   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.328  -5.225   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.628  -6.597   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.865  -5.144   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      17.188  -2.561   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      18.726  -2.480   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      19.565  -3.772   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      19.425  -1.108   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      20.963  -1.027   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      -8.463   0.646   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      -7.624  -0.645   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.086  -0.565   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -8.323  -2.017   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -9.861  -2.098   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   70                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25   22   26   36                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   25                                                       
CONECT   37   35   38                                                       
CONECT   38   37   26                                                       
CONECT   39   32   40                                                       
CONECT   40   39   29                                                       
CONECT   41   31   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   43                                                       
CONECT   50   48   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57   50   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70    4   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  168    0
END
Download

3D PDB for HMDB0255919 (Odalasvir)

COMPND    HMDB0255919
HETATM    1  C1  UNL     1      -7.513   1.118   5.570  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.202   1.450   4.403  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.593   1.337   3.173  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.390   0.914   3.149  1.00  0.00           O  
HETATM    5  N1  UNL     1      -8.283   1.680   1.998  1.00  0.00           N  
HETATM    6  C3  UNL     1      -7.612   1.555   0.685  1.00  0.00           C  
HETATM    7  C4  UNL     1      -8.622   1.181  -0.301  1.00  0.00           C  
HETATM    8  O3  UNL     1      -9.760   1.801  -0.157  1.00  0.00           O  
HETATM    9  N2  UNL     1      -8.556   0.275  -1.364  1.00  0.00           N  
HETATM   10  C5  UNL     1      -7.646  -0.652  -1.850  1.00  0.00           C  
HETATM   11  C6  UNL     1      -6.314  -0.864  -1.362  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.331  -0.018  -1.109  1.00  0.00           N  
HETATM   13  C7  UNL     1      -4.222  -0.618  -0.645  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.956  -0.232  -0.236  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.017  -1.178   0.205  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.280  -2.460   0.255  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.355  -3.616   0.624  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.602  -3.974  -0.563  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.087  -5.153  -0.721  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.036  -6.065   0.286  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.701  -5.715   1.476  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.347  -4.519   1.629  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.519  -4.005   3.085  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.224  -3.311   3.570  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.930  -3.483   2.563  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.478  -4.723   2.464  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.211  -5.045   1.255  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.377  -4.167   0.230  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.880  -2.896   0.332  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.240  -1.610  -0.389  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.367  -0.907  -1.078  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.752   0.316  -1.681  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.038   0.792  -1.562  1.00  0.00           C  
HETATM   34  N4  UNL     1       3.733   1.886  -2.008  1.00  0.00           N  
HETATM   35  C28 UNL     1       5.007   1.814  -1.583  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.183   2.679  -1.758  1.00  0.00           C  
HETATM   37  C30 UNL     1       5.756   4.093  -1.922  1.00  0.00           C  
HETATM   38  C31 UNL     1       5.939   4.759  -0.599  1.00  0.00           C  
HETATM   39  C32 UNL     1       6.746   6.041  -0.740  1.00  0.00           C  
HETATM   40  C33 UNL     1       8.177   5.639  -1.037  1.00  0.00           C  
HETATM   41  C34 UNL     1       8.772   5.087   0.252  1.00  0.00           C  
HETATM   42  C35 UNL     1       7.708   4.419   1.085  1.00  0.00           C  
HETATM   43  C36 UNL     1       6.671   3.722   0.259  1.00  0.00           C  
HETATM   44  N5  UNL     1       7.073   2.684  -0.590  1.00  0.00           N  
HETATM   45  C37 UNL     1       8.085   1.700  -0.487  1.00  0.00           C  
HETATM   46  O4  UNL     1       8.221   0.938  -1.531  1.00  0.00           O  
HETATM   47  C38 UNL     1       8.997   1.400   0.604  1.00  0.00           C  
HETATM   48  N6  UNL     1       9.867   0.290   0.137  1.00  0.00           N  
HETATM   49  C39 UNL     1      11.259   0.416   0.173  1.00  0.00           C  
HETATM   50  O5  UNL     1      11.825   1.445   0.592  1.00  0.00           O  
HETATM   51  O6  UNL     1      12.031  -0.641  -0.274  1.00  0.00           O  
HETATM   52  C40 UNL     1      13.432  -0.549  -0.254  1.00  0.00           C  
HETATM   53  C41 UNL     1       8.357   0.862   1.867  1.00  0.00           C  
HETATM   54  C42 UNL     1       7.625  -0.424   1.710  1.00  0.00           C  
HETATM   55  C43 UNL     1       9.503   0.637   2.863  1.00  0.00           C  
HETATM   56  N7  UNL     1       5.096   0.668  -0.869  1.00  0.00           N  
HETATM   57  C44 UNL     1       3.918   0.043  -0.848  1.00  0.00           C  
HETATM   58  C45 UNL     1       3.529  -1.125  -0.276  1.00  0.00           C  
HETATM   59  C46 UNL     1       1.144  -2.600   1.538  1.00  0.00           C  
HETATM   60  C47 UNL     1       2.590  -4.841  -1.158  1.00  0.00           C  
HETATM   61  C48 UNL     1       1.229  -5.274  -1.767  1.00  0.00           C  
HETATM   62  C49 UNL     1      -3.566  -2.858  -0.157  1.00  0.00           C  
HETATM   63  C50 UNL     1      -4.518  -1.965  -0.596  1.00  0.00           C  
HETATM   64  N8  UNL     1      -5.774  -2.093  -1.029  1.00  0.00           N  
HETATM   65  C51 UNL     1      -7.679  -0.386  -3.398  1.00  0.00           C  
HETATM   66  C52 UNL     1      -9.154  -0.597  -3.531  1.00  0.00           C  
HETATM   67  C53 UNL     1      -9.840  -0.060  -4.723  1.00  0.00           C  
HETATM   68  C54 UNL     1     -11.324   0.049  -4.300  1.00  0.00           C  
HETATM   69  C55 UNL     1     -11.638  -0.898  -3.152  1.00  0.00           C  
HETATM   70  C56 UNL     1     -10.877  -0.498  -1.868  1.00  0.00           C  
HETATM   71  C57 UNL     1      -9.672   0.220  -2.344  1.00  0.00           C  
HETATM   72  C58 UNL     1      -7.108   2.989   0.397  1.00  0.00           C  
HETATM   73  C59 UNL     1      -8.282   3.957   0.368  1.00  0.00           C  
HETATM   74  C60 UNL     1      -6.391   3.016  -0.928  1.00  0.00           C  
HETATM   75  H1  UNL     1      -6.510   1.601   5.524  1.00  0.00           H  
HETATM   76  H2  UNL     1      -8.030   1.524   6.479  1.00  0.00           H  
HETATM   77  H3  UNL     1      -7.423   0.024   5.709  1.00  0.00           H  
HETATM   78  H4  UNL     1      -9.253   2.014   2.042  1.00  0.00           H  
HETATM   79  H5  UNL     1      -6.749   0.950   0.847  1.00  0.00           H  
HETATM   80  H6  UNL     1      -8.234  -1.667  -1.833  1.00  0.00           H  
HETATM   81  H7  UNL     1      -2.718   0.815  -0.266  1.00  0.00           H  
HETATM   82  H8  UNL     1      -1.071  -0.779   0.520  1.00  0.00           H  
HETATM   83  H9  UNL     1      -0.776  -3.121  -1.268  1.00  0.00           H  
HETATM   84  H10 UNL     1       0.428  -7.124   0.406  1.00  0.00           H  
HETATM   85  H11 UNL     1      -0.653  -6.635   2.119  1.00  0.00           H  
HETATM   86  H12 UNL     1      -2.324  -3.307   3.257  1.00  0.00           H  
HETATM   87  H13 UNL     1      -1.721  -4.776   3.840  1.00  0.00           H  
HETATM   88  H14 UNL     1      -0.044  -3.704   4.568  1.00  0.00           H  
HETATM   89  H15 UNL     1      -0.532  -2.272   3.771  1.00  0.00           H  
HETATM   90  H16 UNL     1       1.558  -5.621   3.159  1.00  0.00           H  
HETATM   91  H17 UNL     1       2.615  -6.079   1.468  1.00  0.00           H  
HETATM   92  H18 UNL     1       0.344  -1.169  -1.268  1.00  0.00           H  
HETATM   93  H19 UNL     1       1.047   0.903  -2.246  1.00  0.00           H  
HETATM   94  H20 UNL     1       6.758   2.361  -2.667  1.00  0.00           H  
HETATM   95  H21 UNL     1       6.335   4.592  -2.741  1.00  0.00           H  
HETATM   96  H22 UNL     1       4.682   4.171  -2.286  1.00  0.00           H  
HETATM   97  H23 UNL     1       4.953   5.029  -0.187  1.00  0.00           H  
HETATM   98  H24 UNL     1       6.679   6.622   0.177  1.00  0.00           H  
HETATM   99  H25 UNL     1       6.377   6.558  -1.660  1.00  0.00           H  
HETATM  100  H26 UNL     1       8.231   4.913  -1.851  1.00  0.00           H  
HETATM  101  H27 UNL     1       8.728   6.548  -1.346  1.00  0.00           H  
HETATM  102  H28 UNL     1       9.109   5.977   0.836  1.00  0.00           H  
HETATM  103  H29 UNL     1       9.658   4.455   0.090  1.00  0.00           H  
HETATM  104  H30 UNL     1       8.145   3.756   1.819  1.00  0.00           H  
HETATM  105  H31 UNL     1       7.135   5.196   1.682  1.00  0.00           H  
HETATM  106  H32 UNL     1       5.898   3.343   0.990  1.00  0.00           H  
HETATM  107  H33 UNL     1       9.619   2.240   0.881  1.00  0.00           H  
HETATM  108  H34 UNL     1       9.422  -0.557  -0.213  1.00  0.00           H  
HETATM  109  H35 UNL     1      13.890  -1.432  -0.787  1.00  0.00           H  
HETATM  110  H36 UNL     1      13.851  -0.526   0.772  1.00  0.00           H  
HETATM  111  H37 UNL     1      13.724   0.387  -0.765  1.00  0.00           H  
HETATM  112  H38 UNL     1       7.672   1.571   2.359  1.00  0.00           H  
HETATM  113  H39 UNL     1       7.965  -1.128   2.523  1.00  0.00           H  
HETATM  114  H40 UNL     1       7.769  -0.954   0.762  1.00  0.00           H  
HETATM  115  H41 UNL     1       6.518  -0.310   1.939  1.00  0.00           H  
HETATM  116  H42 UNL     1      10.252  -0.038   2.402  1.00  0.00           H  
HETATM  117  H43 UNL     1       9.118   0.061   3.759  1.00  0.00           H  
HETATM  118  H44 UNL     1       9.989   1.575   3.154  1.00  0.00           H  
HETATM  119  H45 UNL     1       5.930   0.282  -0.384  1.00  0.00           H  
HETATM  120  H46 UNL     1       4.226  -1.742   0.298  1.00  0.00           H  
HETATM  121  H47 UNL     1       0.865  -1.516   1.434  1.00  0.00           H  
HETATM  122  H48 UNL     1       3.073  -4.218  -1.914  1.00  0.00           H  
HETATM  123  H49 UNL     1       3.168  -5.755  -1.177  1.00  0.00           H  
HETATM  124  H50 UNL     1       1.348  -6.255  -2.200  1.00  0.00           H  
HETATM  125  H51 UNL     1       1.149  -4.606  -2.631  1.00  0.00           H  
HETATM  126  H52 UNL     1      -3.825  -3.905  -0.130  1.00  0.00           H  
HETATM  127  H53 UNL     1      -6.298  -2.965  -1.114  1.00  0.00           H  
HETATM  128  H54 UNL     1      -7.400   0.667  -3.503  1.00  0.00           H  
HETATM  129  H55 UNL     1      -7.042  -1.096  -3.917  1.00  0.00           H  
HETATM  130  H56 UNL     1      -9.341  -1.685  -3.360  1.00  0.00           H  
HETATM  131  H57 UNL     1      -9.731  -0.752  -5.567  1.00  0.00           H  
HETATM  132  H58 UNL     1      -9.450   0.944  -4.975  1.00  0.00           H  
HETATM  133  H59 UNL     1     -11.547   1.063  -3.976  1.00  0.00           H  
HETATM  134  H60 UNL     1     -11.943  -0.294  -5.143  1.00  0.00           H  
HETATM  135  H61 UNL     1     -12.722  -0.882  -2.992  1.00  0.00           H  
HETATM  136  H62 UNL     1     -11.349  -1.914  -3.478  1.00  0.00           H  
HETATM  137  H63 UNL     1     -11.518   0.038  -1.168  1.00  0.00           H  
HETATM  138  H64 UNL     1     -10.529  -1.477  -1.428  1.00  0.00           H  
HETATM  139  H65 UNL     1      -9.956   1.221  -2.674  1.00  0.00           H  
HETATM  140  H66 UNL     1      -6.410   3.265   1.192  1.00  0.00           H  
HETATM  141  H67 UNL     1      -7.816   4.986   0.419  1.00  0.00           H  
HETATM  142  H68 UNL     1      -8.722   3.907  -0.657  1.00  0.00           H  
HETATM  143  H69 UNL     1      -9.016   3.792   1.151  1.00  0.00           H  
HETATM  144  H70 UNL     1      -5.336   2.754  -0.758  1.00  0.00           H  
HETATM  145  H71 UNL     1      -6.829   2.262  -1.631  1.00  0.00           H  
HETATM  146  H72 UNL     1      -6.411   4.037  -1.364  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   78
CONECT    6    7   72   79
CONECT    7    8    8    9
CONECT    9   10   71
CONECT   10   11   65   80
CONECT   11   12   12   64
CONECT   12   13
CONECT   13   14   14   63
CONECT   14   15   81
CONECT   15   16   16   82
CONECT   16   17   62
CONECT   17   18   18   22
CONECT   18   19   83
CONECT   19   20   20   61
CONECT   20   21   84
CONECT   21   22   22   85
CONECT   22   23
CONECT   23   24   86   87
CONECT   24   25   88   89
CONECT   25   26   26   59
CONECT   26   27   90
CONECT   27   28   28   91
CONECT   28   29   60
CONECT   29   30   59   59
CONECT   30   31   31   58
CONECT   31   32   92
CONECT   32   33   33   93
CONECT   33   34   57
CONECT   34   35   35
CONECT   35   36   56
CONECT   36   37   44   94
CONECT   37   38   95   96
CONECT   38   39   43   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42   43  104  105
CONECT   43   44  106
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48   53  107
CONECT   48   49  108
CONECT   49   50   50   51
CONECT   51   52
CONECT   52  109  110  111
CONECT   53   54   55  112
CONECT   54  113  114  115
CONECT   55  116  117  118
CONECT   56   57  119
CONECT   57   58   58
CONECT   58  120
CONECT   59  121
CONECT   60   61  122  123
CONECT   61  124  125
CONECT   62   63   63  126
CONECT   63   64
CONECT   64  127
CONECT   65   66  128  129
CONECT   66   67   71  130
CONECT   67   68  131  132
CONECT   68   69  133  134
CONECT   69   70  135  136
CONECT   70   71  137  138
CONECT   71  139
CONECT   72   73   74  140
CONECT   73  141  142  143
CONECT   74  144  145  146
END
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SMILES for HMDB0255919 (Odalasvir)

COC(=O)NC(C(C)C)C(=O)N1C(CC2CCCCC12)C1=NC2=C(N1)C=C(C=C2)C1=C2CCC3=CC(=C(CCC(C=C2)=C1)C=C3)C1=CC2=C(C=C1)N=C(N2)C1CC2CCCCC2N1C(=O)C(NC(=O)OC)C(C)C
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INCHI for HMDB0255919 (Odalasvir)

InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC60H72N8O6
Average Molecular Weight1001.286
Monoisotopic Molecular Weight1000.55748207
IUPAC Namemethyl N-{1-[2-(6-{11-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-octahydro-1H-indol-2-yl)-1H-1,3-benzodiazol-6-yl]tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1H-1,3-benzodiazol-2-yl)-octahydro-1H-indol-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Traditional Namemethyl N-{1-[2-(5-{11-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-octahydroindol-2-yl)-3H-1,3-benzodiazol-5-yl]tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-3H-1,3-benzodiazol-2-yl)-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CAS Registry NumberNot Available
SMILES
COC(=O)NC(C(C)C)C(=O)N1C(CC2CCCCC12)C1=NC2=C(N1)C=C(C=C2)C1=C2CCC3=CC(=C(CCC(C=C2)=C1)C=C3)C1=CC2=C(C=C1)N=C(N2)C1CC2CCCCC2N1C(=O)C(NC(=O)OC)C(C)C
InChI Identifier
InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)
InChI KeyLSYBRGMTRKJATA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • Alpha-amino acid amide
  • Indole or derivatives
  • Benzimidazole
  • N-acylpyrrolidine
  • Benzenoid
  • Methylcarbamate
  • Heteroaromatic compound
  • Carbamic acid ester
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Imidazole
  • Azole
  • Carbonic acid derivative
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-357.73630932474
DeepCCS[M+Na]+331.70330932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOdalasvir
METLIN IDNot Available
PubChem Compound78080258
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]