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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:30:33 UTC

Update Date

2021-09-26 22:59:37 UTC

HMDB ID

HMDB0249026

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bpd-MA

Description

Based on a literature review a significant number of articles have been published on Bpd-MA. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bpd-ma is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bpd-MA 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


  Mrv1652309112105302D          

 54 59  0  0  0  0            999 V2000
    0.1041   -4.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -4.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0249026
     RDKit          3D
Bpd-MA
 98103  0  0  0  0  0  0  0  0999 V2000
    3.1629   -3.8887    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -4.3535   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.5370   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -4.0424   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -5.5269   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -2.9580   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.2002   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.5201   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.2949   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7448   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.5136    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.4023    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    1.1588    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.3238    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.6349    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.8237    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.4582    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.1347    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.3160   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.1395   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.8128   -0.9234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.7732    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.8536    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    2.0487    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    3.0130    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    2.9070   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.8513    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.7410    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    2.6520   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    0.5856    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    0.4543    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624    1.5928    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    0.6809    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -0.5724    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6274    4.8002    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    4.8774   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8444   -1.5453   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5742    2.1799    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 20  3  1  0
 33 22  1  0
 21  6  1  0
 53  8  1  0
 41 12  2  0
 24 16  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
  7 61  1  0
 11 62  1  0
 13 63  1  0
 15 64  1  0
 19 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 52 95  1  0
 54 96  1  0
 54 97  1  0
 54 98  1  0
M  END


  Mrv1652309112105302D          

 54 59  0  0  0  0            999 V2000
    0.1041   -4.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -4.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -5.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -5.5046    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 17 48  1  0  0  0  0
 11 49  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249026

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1C(=CC=C2\C3=C\C4=C(C)C(CCC(O)=O)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)C12C)C(C=C)=C5C)C(C)=C4CCC(O)=O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N4O8/c1-8-24-21(4)29-17-30-22(5)25(12-15-37(47)48)32(43-30)19-33-26(13-16-38(49)50)23(6)31(44-33)18-35-28-14-11-27(40(51)53-9-2)39(41(52)54-10-3)42(28,7)36(46-35)20-34(24)45-29/h8,11,14,17-20,39,44-45H,1,9-10,12-13,15-16H2,2-7H3,(H,47,48)(H,49,50)/b29-17-,30-17-,31-18-,32-19-,33-19-,34-20-,35-18-,36-20-

> <INCHI_KEY>
UYFSAPNRJIQXGN-SSLAYHCESA-N

> <FORMULA>
C42H44N4O8

> <MOLECULAR_WEIGHT>
732.834

> <EXACT_MASS>
732.315914393

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10975626597633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(2-carboxyethyl)-15-ethenyl-20,21-bis(ethoxycarbonyl)-4,10,14,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),21,23-dodecaen-5-yl]propanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
6.64758171889081

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.27850308009336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.780453251906976

> <JCHEM_PKA_STRONGEST_BASIC>
4.825699949635621

> <JCHEM_POLAR_SURFACE_AREA>
184.55999999999997

> <JCHEM_REFRACTIVITY>
203.81290000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9-(2-carboxyethyl)-15-ethenyl-20,21-bis(ethoxycarbonyl)-4,10,14,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),21,23-dodecaen-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249026
     RDKit          3D
Bpd-MA
 98103  0  0  0  0  0  0  0  0999 V2000
    3.1629   -3.8887    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -4.3535   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.5370   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -4.0424   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -5.5269   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -2.9580   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.2002   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.5201   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.2949   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7448   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.5136    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.4023    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    1.1588    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.3238    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.6349    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.8237    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.4582    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.1347    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.3160   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.1395   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.8128   -0.9234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.7732    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.8536    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    2.0487    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    3.0130    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    2.9070   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.8513    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.7410    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    2.6520   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    0.5856    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    0.4543    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624    1.5928    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    0.6809    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -0.5724    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -1.5312    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.7314   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.9649   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -1.8240   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.3353    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    4.8036    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7511    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    3.4903   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    3.8132    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    4.5256    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    4.8002    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    4.8774   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -1.7011   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -1.5453   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -0.4181   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8703   -0.3219   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4412   -1.1076   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357    0.6419   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -2.7902   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -4.0143   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.9151    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -4.4160    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -5.3002   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -5.6409   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -6.0687   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -5.9306   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -4.0321   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.7988    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.1842    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.6519    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.6486   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.7798   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    1.8211    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.0152    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.7011    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    3.9048   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    3.7812   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    0.6030   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090   -0.4852    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    2.2841    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    2.1799    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144    1.1932    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    0.7580    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -2.7039   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -2.2945   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872   -1.2092   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -2.8180   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -1.2200   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    5.0986    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    5.3962    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    4.9785   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166    2.8434   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    4.4178   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    4.4713    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.9140    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    5.4589   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204   -1.3581    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -2.4638   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791   -0.6867   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    0.5812   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6141    0.4387   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -4.4731   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -3.8018   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -4.7443   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 14 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 10 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  2  0
 53 54  1  0
 20  3  1  0
 33 22  1  0
 21  6  1  0
 53  8  1  0
 41 12  2  0
 24 16  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
  7 61  1  0
 11 62  1  0
 13 63  1  0
 15 64  1  0
 19 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 52 95  1  0
 54 96  1  0
 54 97  1  0
 54 98  1  0
M  END

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       0.194  -8.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.580  -7.138   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.518  -6.059   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.002  -6.470   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.388  -7.961   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.101  -5.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.585  -5.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.683  -4.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.298  -3.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.715  -3.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.410   5.931   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.643   7.453   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.078   8.012   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.091   7.773   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.914   8.766   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.479  -4.819   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.970  -7.293   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.454  -7.705   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.872  -8.373   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.258  -9.864   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.742 -10.275   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12   49                                             
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   12                                                       
CONECT   33   31   28                                                       
CONECT   34   30   35                                                       
CONECT   35   34                                                            
CONECT   36   29                                                            
CONECT   37   24                                                            
CONECT   38   23   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   18   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   17                                                            
CONECT   49   11                                                            
CONECT   50    7   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0249026
HETATM    1  C1  UNL     1       3.163  -3.889   0.895  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.332  -4.353  -0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.167  -3.537  -0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.056  -4.042  -0.760  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.366  -5.527  -0.796  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.889  -2.958  -1.079  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.213  -3.200  -1.473  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.360  -2.520  -1.074  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.160  -1.295  -0.538  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.345  -0.745  -0.192  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.370   0.514   0.386  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.278   1.402   0.494  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.998   1.159   0.824  1.00  0.00           N  
HETATM   14  C12 UNL     1      -1.340   2.324   0.714  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.019   2.635   0.916  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.122   1.824   0.721  1.00  0.00           C  
HETATM   17  N3  UNL     1       0.953   0.458   0.686  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.186  -0.135   0.469  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.142  -1.316  -0.224  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.029  -2.140  -0.512  1.00  0.00           C  
HETATM   21  N4  UNL     1      -0.208  -1.813  -0.923  1.00  0.00           N  
HETATM   22  C18 UNL     1       3.129   0.773   1.103  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.699   0.854   2.605  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.542   2.049   0.514  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.262   3.013   0.019  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.714   2.907  -0.043  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.300   1.851   0.393  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.752   1.741   0.335  1.00  0.00           C  
HETATM   29  O1  UNL     1       7.450   2.652  -0.127  1.00  0.00           O  
HETATM   30  O2  UNL     1       7.392   0.586   0.805  1.00  0.00           O  
HETATM   31  C25 UNL     1       8.807   0.454   0.761  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.362   1.593   1.608  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.568   0.681   0.977  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.184  -0.572   0.544  1.00  0.00           C  
HETATM   35  O3  UNL     1       5.345  -1.531   1.328  1.00  0.00           O  
HETATM   36  O4  UNL     1       5.616  -0.731  -0.773  1.00  0.00           O  
HETATM   37  C29 UNL     1       6.220  -1.965  -1.175  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.625  -1.824  -2.621  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.231   3.335   0.310  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.950   4.804   0.062  1.00  0.00           C  
HETATM   41  C33 UNL     1      -3.462   2.751   0.172  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.725   3.490  -0.210  1.00  0.00           C  
HETATM   43  C35 UNL     1      -5.545   3.813   1.020  1.00  0.00           C  
HETATM   44  C36 UNL     1      -6.771   4.526   0.607  1.00  0.00           C  
HETATM   45  O5  UNL     1      -7.627   4.800   1.467  1.00  0.00           O  
HETATM   46  O6  UNL     1      -6.952   4.877  -0.714  1.00  0.00           O  
HETATM   47  C37 UNL     1      -5.360  -1.701  -0.540  1.00  0.00           C  
HETATM   48  C38 UNL     1      -6.844  -1.545  -0.339  1.00  0.00           C  
HETATM   49  C39 UNL     1      -7.398  -0.418  -1.149  1.00  0.00           C  
HETATM   50  C40 UNL     1      -8.870  -0.322  -0.883  1.00  0.00           C  
HETATM   51  O7  UNL     1      -9.441  -1.108  -0.088  1.00  0.00           O  
HETATM   52  O8  UNL     1      -9.636   0.642  -1.514  1.00  0.00           O  
HETATM   53  C41 UNL     1      -4.798  -2.790  -1.078  1.00  0.00           C  
HETATM   54  C42 UNL     1      -5.441  -4.014  -1.578  1.00  0.00           C  
HETATM   55  H1  UNL     1       3.018  -2.915   1.373  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.040  -4.416   1.238  1.00  0.00           H  
HETATM   57  H3  UNL     1       2.494  -5.300  -0.457  1.00  0.00           H  
HETATM   58  H4  UNL     1      -1.419  -5.641  -0.460  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.345  -6.069  -0.143  1.00  0.00           H  
HETATM   60  H6  UNL     1      -0.249  -5.931  -1.816  1.00  0.00           H  
HETATM   61  H7  UNL     1      -2.470  -4.032  -2.171  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.354   0.799   0.764  1.00  0.00           H  
HETATM   63  H9  UNL     1      -1.566   0.184   1.156  1.00  0.00           H  
HETATM   64  H10 UNL     1       0.319   3.652   1.269  1.00  0.00           H  
HETATM   65  H11 UNL     1       3.145  -1.649  -0.590  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.593  -0.780  -1.116  1.00  0.00           H  
HETATM   67  H13 UNL     1       3.051   1.821   2.960  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.235   0.015   3.089  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.628   0.701   2.665  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.718   3.905  -0.343  1.00  0.00           H  
HETATM   71  H17 UNL     1       5.231   3.781  -0.477  1.00  0.00           H  
HETATM   72  H18 UNL     1       9.187   0.603  -0.269  1.00  0.00           H  
HETATM   73  H19 UNL     1       9.109  -0.485   1.218  1.00  0.00           H  
HETATM   74  H20 UNL     1       9.989   2.284   1.028  1.00  0.00           H  
HETATM   75  H21 UNL     1       8.574   2.180   2.107  1.00  0.00           H  
HETATM   76  H22 UNL     1      10.014   1.193   2.438  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.959   0.758   2.089  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.368  -2.704  -1.149  1.00  0.00           H  
HETATM   79  H25 UNL     1       7.017  -2.294  -0.509  1.00  0.00           H  
HETATM   80  H26 UNL     1       5.887  -1.209  -3.165  1.00  0.00           H  
HETATM   81  H27 UNL     1       6.777  -2.818  -3.102  1.00  0.00           H  
HETATM   82  H28 UNL     1       7.578  -1.220  -2.659  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.179   5.099   0.806  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.856   5.396   0.314  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.665   4.979  -0.987  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.317   2.843  -0.917  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.452   4.418  -0.705  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.882   4.471   1.647  1.00  0.00           H  
HETATM   89  H35 UNL     1      -5.755   2.914   1.611  1.00  0.00           H  
HETATM   90  H36 UNL     1      -6.267   5.459  -1.203  1.00  0.00           H  
HETATM   91  H37 UNL     1      -7.020  -1.358   0.762  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.356  -2.464  -0.609  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.279  -0.687  -2.234  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.988   0.581  -0.920  1.00  0.00           H  
HETATM   95  H41 UNL     1     -10.614   0.439  -1.669  1.00  0.00           H  
HETATM   96  H42 UNL     1      -6.018  -4.473  -0.753  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.157  -3.802  -2.417  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.675  -4.744  -1.867  1.00  0.00           H  
CONECT    1    2    2   55   56
CONECT    2    3   57
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   58   59   60
CONECT    6    7    7   21
CONECT    7    8   61
CONECT    8    9    9   53
CONECT    9   10
CONECT   10   11   11   47
CONECT   11   12   62
CONECT   12   13   41   41
CONECT   13   14   63
CONECT   14   15   39   39
CONECT   15   16   16   64
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   65
CONECT   20   21
CONECT   21   66
CONECT   22   23   24   33
CONECT   23   67   68   69
CONECT   24   25   25
CONECT   25   26   70
CONECT   26   27   27   71
CONECT   27   28   33
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   72   73
CONECT   32   74   75   76
CONECT   33   34   77
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   78   79
CONECT   38   80   81   82
CONECT   39   40   41
CONECT   40   83   84   85
CONECT   41   42
CONECT   42   43   86   87
CONECT   43   44   88   89
CONECT   44   45   45   46
CONECT   46   90
CONECT   47   48   53   53
CONECT   48   49   91   92
CONECT   49   50   93   94
CONECT   50   51   51   52
CONECT   52   95
CONECT   53   54
CONECT   54   96   97   98
END

HMDB0249026
     RDKit          3D
Bpd-MA
 98103  0  0  0  0  0  0  0  0999 V2000
    3.1629   -3.8887    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -4.3535   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.5370   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -4.0424   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -5.5269   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -2.9580   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.2002   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.5201   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.2949   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7448   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.5136    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.4023    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    1.1588    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    2.3238    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.6349    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.8237    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.4582    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.1347    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.3160   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.1395   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.8128   -0.9234 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.7732    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    0.8536    2.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    2.0487    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    3.0130    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    2.9070   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    1.8513    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    1.7410    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    2.6520   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    0.5856    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    0.4543    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624    1.5928    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    0.6809    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835   -0.5724    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -1.5312    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.7314   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -1.9649   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -1.8240   -2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.3353    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    4.8036    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7511    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247    3.4903   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    3.8132    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    4.5256    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    4.8002    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9522    4.8774   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -1.7011   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -1.5453   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -0.4181   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8703   -0.3219   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4412   -1.1076   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357    0.6419   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -2.7902   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -4.0143   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.9151    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -4.4160    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -5.3002   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -5.6409   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -6.0687   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -5.9306   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -4.0321   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.7988    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.1842    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.6519    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.6486   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.7798   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    1.8211    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.0152    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.7011    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    3.9048   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    3.7812   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    0.6030   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090   -0.4852    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    2.2841    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    2.1799    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0144    1.1932    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    0.7580    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681   -2.7039   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -2.2945   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872   -1.2092   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -2.8180   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -1.2200   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    5.0986    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    5.3962    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    4.9785   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166    2.8434   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    4.4178   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    4.4713    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549    2.9140    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    5.4589   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204   -1.3581    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -2.4638   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791   -0.6867   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    0.5812   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6141    0.4387   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -4.4731   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -3.8018   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -4.7443   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  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
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 14 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 10 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 47 53  2  0
 53 54  1  0
 20  3  1  0
 33 22  1  0
 21  6  1  0
 53  8  1  0
 41 12  2  0
 24 16  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
  7 61  1  0
 11 62  1  0
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 15 64  1  0
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 26 71  1  0
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 33 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
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 40 85  1  0
 42 86  1  0
 42 87  1  0
 43 88  1  0
 43 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 52 95  1  0
 54 96  1  0
 54 97  1  0
 54 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄N₄O₈

Average Molecular Weight

732.834

Monoisotopic Molecular Weight

732.315914393

IUPAC Name

3-[9-(2-carboxyethyl)-15-ethenyl-20,21-bis(ethoxycarbonyl)-4,10,14,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),21,23-dodecaen-5-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1C(=CC=C2\C3=C\C4=C(C)C(CCC(O)=O)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)C12C)C(C=C)=C5C)C(C)=C4CCC(O)=O)C(=O)OCC

InChI Identifier

InChI=1S/C42H44N4O8/c1-8-24-21(4)29-17-30-22(5)25(12-15-37(47)48)32(43-30)19-33-26(13-16-38(49)50)23(6)31(44-33)18-35-28-14-11-27(40(51)53-9-2)39(41(52)54-10-3)42(28,7)36(46-35)20-34(24)45-29/h8,11,14,17-20,39,44-45H,1,9-10,12-13,15-16H2,2-7H3,(H,47,48)(H,49,50)/b29-17-,30-17-,31-18-,32-19-,33-19-,34-20-,35-18-,36-20-

InChI Key

UYFSAPNRJIQXGN-SSLAYHCESA-N

Chemical Taxonomy

Classification

Not classified

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	4.77	ALOGPS
logP	6.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.81 m³·mol⁻¹	ChemAxon
Polarizability	83.11 Å³	ChemAxon
Number of Rings	6	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-2H]-	304.232	30932474
DeepCCS	[M+Na]+	278.124	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.3652 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3958.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	318.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	291.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1102.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	899.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2130.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	884.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2628.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	723.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	573.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	174.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bpd-MA	CCOC(=O)C1C(=CC=C2\C3=C\C4=C(C)C(CCC(O)=O)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)C12C)C(C=C)=C5C)C(C)=C4CCC(O)=O)C(=O)OCC	7114.4	Standard polar	33892256
Bpd-MA	CCOC(=O)C1C(=CC=C2\C3=C\C4=C(C)C(CCC(O)=O)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)C12C)C(C=C)=C5C)C(C)=C4CCC(O)=O)C(=O)OCC	4720.2	Standard non polar	33892256
Bpd-MA	CCOC(=O)C1C(=CC=C2\C3=C\C4=C(C)C(CCC(O)=O)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)C12C)C(C=C)=C5C)C(C)=C4CCC(O)=O)C(=O)OCC	6435.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bpd-MA GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - Bpd-MA 10V, Positive-QTOF	splash10-015i-0000009400-d0eacb3621f6dd0ac2f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bpd-MA 20V, Positive-QTOF	splash10-00m3-0000009300-17186100e81014529169	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bpd-MA 40V, Positive-QTOF	splash10-014r-0000039000-a41be9dda8ce111b2a62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bpd-MA 10V, Negative-QTOF	splash10-001r-0000009500-92f912f4178f597739b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bpd-MA 20V, Negative-QTOF	splash10-02tl-0000019000-81fc89ee56bdd8dbcfce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bpd-MA 40V, Negative-QTOF	splash10-03xu-1000009000-012db0e5accdc45fe91b	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

4588663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Bpd-MA (HMDB0249026)

MOL for HMDB0249026 (Bpd-MA)

3D MOL for HMDB0249026 (Bpd-MA)

3D SDF for HMDB0249026 (Bpd-MA)

3D-SDF for HMDB0249026 (Bpd-MA)

PDB for HMDB0249026 (Bpd-MA)

3D PDB for HMDB0249026 (Bpd-MA)

SMILES for HMDB0249026 (Bpd-MA)

INCHI for HMDB0249026 (Bpd-MA)

Structure for HMDB0249026 (Bpd-MA)

3D Structure for HMDB0249026 (Bpd-MA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra