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Showing metabocard for Bpd-MA (HMDB0249026)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:30:33 UTC
Update Date2021-09-26 22:59:37 UTC
HMDB IDHMDB0249026
Secondary Accession NumbersNone
Metabolite Identification
Common NameBpd-MA
DescriptionBased 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249026 (Bpd-MA)

  Mrv1652309112105302D          

 54 59  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0249026 (Bpd-MA)

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
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 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
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 40 84  1  0
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 42 86  1  0
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 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
Download

3D SDF for HMDB0249026 (Bpd-MA)

  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

$$$$
Download

3D-SDF for HMDB0249026 (Bpd-MA)

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
Download

PDB for HMDB0249026 (Bpd-MA)

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
Download

3D PDB for HMDB0249026 (Bpd-MA)

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
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SMILES for HMDB0249026 (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
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INCHI for HMDB0249026 (Bpd-MA)

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-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC42H44N4O8
Average Molecular Weight732.834
Monoisotopic Molecular Weight732.315914393
IUPAC Name3-[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 Name3-[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
CAS Registry NumberNot 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 KeyUYFSAPNRJIQXGN-SSLAYHCESA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-304.23230932474
DeepCCS[M+Na]+278.12430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bpd-MACCOC(=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)OCC7114.4Standard polar33892256
Bpd-MACCOC(=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)OCC4720.2Standard non polar33892256
Bpd-MACCOC(=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)OCC6435.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4588663
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]