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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:27:56 UTC

Update Date

2021-09-26 23:09:25 UTC

HMDB ID

HMDB0254962

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mutilin

Description

AC1LC881 belongs to the class of organic compounds known as mutilin derivatives. These are tricyclic diterpenoids structurally characterized by the presence of a 1-oxo-decahydro-3a,9-propanocyclopenta[8]annulene skeleton. AC1LC881 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mutilin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mutilin 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

HMDB0254962
     RDKit          3D
Mutilin
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.0156    1.3718    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.2250    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.8767    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    1.2720   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.9324    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.9242   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.8620   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.7678   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.8825    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    0.6064   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    1.6688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.7655    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.6625    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.5598   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.6306   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.0683   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.6042   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1086   -3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.3215   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.5380    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -2.0153    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.5321    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.0469    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    1.2664    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    1.6180    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.3541    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.4850   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.2624   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    1.3956   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8805   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.3981    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.8790   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.7570   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.4558    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.7015    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    1.9839    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7056   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    1.2982    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.8559    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.6397    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.2219   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.6067    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -1.8370    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.7053    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.8239   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -3.5674   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -2.3893   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -2.4769   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.1314   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.5198   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.9001    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.4876    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.2833    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.8769   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.8626    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 19  8  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END


  Mrv1533004171512482D          

 23 25  0  0  0  0            999 V2000
    0.5905    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254962

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC23CCC(=O)C2C1(C)C(O)CC(C)(C=C)C(O)C3C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3

> <INCHI_KEY>
OBUUFWIMEGVAQS-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56799972158079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.0¹,⁸]tetradecan-9-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.9741525140000005

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856851361737373

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.220911967805744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9536316999985743

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.3889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.0¹,⁸]tetradecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254962
     RDKit          3D
Mutilin
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.0156    1.3718    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.2250    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.8767    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    1.2720   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.9324    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.9242   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.8620   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.7678   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.8825    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    0.6064   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    1.6688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.7655    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.6625    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.5598   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.6306   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.0683   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.6042   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1086   -3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.3215   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.5380    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -2.0153    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.5321    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.0469    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    1.2664    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    1.6180    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.3541    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.4850   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.2624   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    1.3956   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8805   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.3981    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.8790   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.7570   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.4558    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.7015    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    1.9839    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7056   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    1.2982    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.8559    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.6397    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.2219   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.6067    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -1.8370    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.7053    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.8239   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -3.5674   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -2.3893   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -2.4769   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.1314   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.5198   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.9001    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.4876    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.2833    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.8769   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.8626    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 19  8  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
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       1.102   2.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.555   0.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.494   0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.061  -1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.577  -2.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.037  -2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.519  -0.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.737   0.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.796   1.531   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.009  -0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.177   0.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.208   2.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.799   0.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.118   2.432   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.164   0.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.464  -1.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.450  -2.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.854  -0.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.123  -1.666   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.551  -2.719   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.335  -4.044   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.956  -2.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.615  -4.420   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   20                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    5   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0254962
HETATM    1  C1  UNL     1       4.016   1.372   1.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.735   1.225   1.358  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.919   0.877   0.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.985   1.272  -0.995  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.957   1.932   0.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.353   1.924  -0.698  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.041   1.862  -2.046  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.118   0.768  -0.172  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.993   0.883   1.282  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.581   0.606  -0.319  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.342   1.669   0.502  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.849  -0.766   0.326  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.707  -1.663   0.611  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.482  -1.560  -0.205  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.593  -2.631  -1.321  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.560  -2.068  -2.307  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.359  -0.604  -2.239  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.795   0.109  -3.101  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.591  -0.322  -1.004  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.862  -1.538   0.426  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.925  -2.015   1.864  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.855  -0.532   0.003  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.047  -1.047   0.648  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.689   1.266   0.558  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.505   1.618   2.341  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.149   1.354   2.272  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.742   0.485  -1.060  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.380   2.262  -0.726  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.415   1.396  -1.935  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.423   2.880  -0.391  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.696   2.398   1.060  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.837   2.879  -0.510  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.101   2.757  -2.413  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.800   0.456   1.927  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.073   0.702   1.780  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.223   1.984   1.512  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.015   0.706  -1.306  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.591   1.298   1.519  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.362   1.856   0.046  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.842   2.640   0.475  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.641  -1.222  -0.343  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.405  -0.607   1.285  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.490  -1.837   1.712  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.146  -2.705   0.422  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.409  -2.824  -1.723  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.010  -3.567  -0.907  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.608  -2.389  -2.163  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.268  -2.477  -3.320  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.424  -0.131  -1.483  1.00  0.00           H  
HETATM   50  H27 UNL     1       1.312  -2.520  -0.010  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.227  -2.900   1.926  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.925  -2.488   2.101  1.00  0.00           H  
HETATM   53  H30 UNL     1       0.766  -1.283   2.630  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.185  -0.877  -1.050  1.00  0.00           H  
HETATM   55  H32 UNL     1       3.025  -0.863   1.596  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   22
CONECT    4   27   28   29
CONECT    5    6   30   31
CONECT    6    7    8   32
CONECT    7   33
CONECT    8    9   10   19
CONECT    9   34   35   36
CONECT   10   11   12   37
CONECT   11   38   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   19   20
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18   19
CONECT   19   49
CONECT   20   21   22   50
CONECT   21   51   52   53
CONECT   22   23   54
CONECT   23   55
END

HMDB0254962
     RDKit          3D
Mutilin
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.0156    1.3718    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.2250    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.8767    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    1.2720   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.9324    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.9242   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.8620   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.7678   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.8825    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    0.6064   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    1.6688    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.7655    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.6625    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.5598   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.6306   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.0683   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.6042   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.1086   -3.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.3215   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -1.5380    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -2.0153    1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.5321    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.0469    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    1.2664    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    1.6180    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.3541    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.4850   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.2624   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    1.3956   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8805   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.3981    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.8790   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.7570   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.4558    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.7015    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    1.9839    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7056   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    1.2982    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.8559    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.6397    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.2219   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.6067    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -1.8370    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.7053    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.8239   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -3.5674   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -2.3893   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -2.4769   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.1314   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.5198   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.9001    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.4876    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.2833    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.8769   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.8626    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 19  8  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.473

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.0¹,⁸]tetradecan-9-one

Traditional Name

4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.0¹,⁸]tetradecan-9-one

CAS Registry Number

Not Available

SMILES

CC1CCC23CCC(=O)C2C1(C)C(O)CC(C)(C=C)C(O)C3C

InChI Identifier

InChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3

InChI Key

OBUUFWIMEGVAQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as mutilin derivatives. These are tricyclic diterpenoids structurally characterized by the presence of a 1-oxo-decahydro-3a,9-propanocyclopenta[8]annulene skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Mutilin derivatives

Alternative Parents

Substituents

Mutilin skeleton
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	2.97	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	211.908	30932474
DeepCCS	[M+Na]+	187.153	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mutilin	CC1CCC23CCC(=O)C2C1(C)C(O)CC(C)(C=C)C(O)C3C	3136.4	Standard polar	33892256
Mutilin	CC1CCC23CCC(=O)C2C1(C)C(O)CC(C)(C=C)C(O)C3C	2342.3	Standard non polar	33892256
Mutilin	CC1CCC23CCC(=O)C2C1(C)C(O)CC(C)(C=C)C(O)C3C	2517.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mutilin,3TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	2550.5	Semi standard non polar	33892256
Mutilin,3TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	2545.9	Standard non polar	33892256
Mutilin,3TMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	2616.0	Standard polar	33892256
Mutilin,3TMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	2571.4	Semi standard non polar	33892256
Mutilin,3TMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	2506.1	Standard non polar	33892256
Mutilin,3TMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	2591.3	Standard polar	33892256
Mutilin,3TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	3239.1	Semi standard non polar	33892256
Mutilin,3TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	3220.6	Standard non polar	33892256
Mutilin,3TBDMS,isomer #1	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	2927.2	Standard polar	33892256
Mutilin,3TBDMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	3254.5	Semi standard non polar	33892256
Mutilin,3TBDMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	2985.5	Standard non polar	33892256
Mutilin,3TBDMS,isomer #2	C=CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	2890.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9384000000-f020cc3795f5924d4a27	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutilin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 10V, Positive-QTOF	splash10-0fkc-0749000000-d38bba197e0a6abd92f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 20V, Positive-QTOF	splash10-0fmi-1295000000-11c11fcc5afc64aa85a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 40V, Positive-QTOF	splash10-0007-3090000000-e4146cf8e4e34e91a882	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 10V, Negative-QTOF	splash10-014i-0009000000-e9172f49e67d0b8f9e55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 20V, Negative-QTOF	splash10-014i-0019000000-09575a0e0d3c6fb65c9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutilin 40V, Negative-QTOF	splash10-014i-2049000000-d23728afbf0035b696f5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

596074

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 Mutilin (HMDB0254962)

MOL for HMDB0254962 (Mutilin)

3D MOL for HMDB0254962 (Mutilin)

3D SDF for HMDB0254962 (Mutilin)

3D-SDF for HMDB0254962 (Mutilin)

PDB for HMDB0254962 (Mutilin)

3D PDB for HMDB0254962 (Mutilin)

SMILES for HMDB0254962 (Mutilin)

INCHI for HMDB0254962 (Mutilin)

Structure for HMDB0254962 (Mutilin)

3D Structure for HMDB0254962 (Mutilin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra