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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:13:27 UTC

Update Date

2021-09-26 23:03:52 UTC

HMDB ID

HMDB0251702

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Edotecarin

Description

CHEMBL112235 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on CHEMBL112235. This compound has been identified in human blood as reported by (PMID: 31557052 ). Edotecarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Edotecarin 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


  Mrv1652309112111132D          

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M  END

HMDB0251702
     RDKit          3D
Edotecarin
 72 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112111132D          

 44 50  0  0  0  0            999 V2000
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    1.8655   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -2.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 26 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251702

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4OC(CO)C(O)C(O)C4O)C4=C(C=CC(O)=C4)C3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2

> <INCHI_KEY>
QMVPQBFHUJZJCS-UHFFFAOYSA-N

> <FORMULA>
C29H28N4O11

> <MOLECULAR_WEIGHT>
608.56

> <EXACT_MASS>
608.175457738

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
61.963569013752625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.2619505233333337

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.42577471606581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816473224848831

> <JCHEM_PKA_STRONGEST_BASIC>
2.440102275992942

> <JCHEM_POLAR_SURFACE_AREA>
241.19999999999996

> <JCHEM_REFRACTIVITY>
161.7302

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251702
     RDKit          3D
Edotecarin
 72 78  0  0  0  0  0  0  0  0999 V2000
    3.9516    1.7022   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.8794   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.8741   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.2832    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.4938    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.5356    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -2.6715    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -3.5101    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -3.2653    3.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -4.0995    4.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -2.1228    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.2690    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.1083    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5185    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.7107   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.4267   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.2244   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.9667   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.4805   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.1404   -1.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.2115    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743    1.5514    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.2446    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.0893    2.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.3716    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.5284    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.5513   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.4681   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    4.6953   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    5.4826   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    6.6850   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    4.9881   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    3.7591   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    3.0039   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.7747   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.0093    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -2.0992    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.2975   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.6205   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -1.9077    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -1.8679   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -3.0909    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -3.0110   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -2.7896   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -2.9083    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -4.3905    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -3.8774    4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -1.8851    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.5136    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.3671   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -0.0644   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0685   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.1260   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.5131   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -0.4707   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341   -0.2597    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.9761   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -1.3217    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    0.8697    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    2.7702    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    5.0266   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    7.3306   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    5.5475   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.4319   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -0.3220   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -2.1881    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349   -1.0033    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -1.7885   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -2.9757    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.0532   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -3.9746   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -3.6837   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
  4 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 38  2  1  0
 35  3  1  0
 25  5  2  0
 35 26  2  0
 12  6  1  0
 23 14  1  0
 34 28  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  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      11.486   1.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079   2.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833   1.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.994  -0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.401  -0.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.647   0.144   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.054  -0.483   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.587  -0.762   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.557   0.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.017   0.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.247   1.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.017   3.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.557   3.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.327   1.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.033   4.515   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.497   4.991   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.787   5.420   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.541   4.515   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.076   4.991   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.787   6.960   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.121   7.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.121   9.270   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.454  10.040   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.454   6.960   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.788   7.730   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.741   1.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.580  -0.135   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.986  -0.762   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.307  -2.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.771  -2.744   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.091  -4.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.947  -5.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.482  -4.805   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.162  -3.298   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.338  -5.835   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.658  -7.342   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.267  -6.787   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.556  -4.726   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.916  -1.713   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.173  -0.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.073   0.144   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.495   2.302   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.480  -0.483   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    3    9                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   11   27   43                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   10   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   27   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   26                                                       
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0251702
HETATM    1  O1  UNL     1       3.952   1.702  -1.310  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.298   0.879  -0.620  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.898   0.874  -0.195  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.680  -0.283   0.559  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.416  -0.494   1.053  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.077  -1.536   1.822  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.462  -2.672   2.374  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.335  -3.510   3.138  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.647  -3.265   3.375  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.452  -4.099   4.138  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.216  -2.123   2.827  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.431  -1.269   2.055  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.762  -0.108   1.446  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.044   0.519   1.269  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.105   0.711  -0.155  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.565  -0.427  -0.791  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.209  -0.224  -2.274  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.870   0.967  -2.651  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.097  -0.480  -0.731  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.700   0.140  -1.792  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.426   0.211   0.578  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.574   1.551   0.522  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.284  -0.245   1.549  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.808   0.089   2.795  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.624   0.372   0.842  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.415   1.528   0.103  1.00  0.00           C  
HETATM   27  N2  UNL     1      -1.219   2.551  -0.196  1.00  0.00           N  
HETATM   28  C19 UNL     1      -0.526   3.468  -0.905  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.889   4.695  -1.456  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.004   5.483  -2.159  1.00  0.00           C  
HETATM   31  O8  UNL     1      -0.429   6.685  -2.674  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.271   4.988  -2.284  1.00  0.00           C  
HETATM   33  C23 UNL     1       1.683   3.759  -1.748  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.771   3.004  -1.056  1.00  0.00           C  
HETATM   35  C25 UNL     1       0.861   1.775  -0.420  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.939  -1.009   0.614  1.00  0.00           C  
HETATM   37  O9  UNL     1       3.234  -2.099   1.179  1.00  0.00           O  
HETATM   38  N3  UNL     1       3.937  -0.297  -0.111  1.00  0.00           N  
HETATM   39  N4  UNL     1       5.258  -0.620  -0.298  1.00  0.00           N  
HETATM   40  C27 UNL     1       5.687  -1.908   0.097  1.00  0.00           C  
HETATM   41  C28 UNL     1       7.242  -1.868  -0.016  1.00  0.00           C  
HETATM   42  O10 UNL     1       7.766  -3.091   0.369  1.00  0.00           O  
HETATM   43  C29 UNL     1       5.316  -3.011  -0.891  1.00  0.00           C  
HETATM   44  O11 UNL     1       5.907  -2.790  -2.144  1.00  0.00           O  
HETATM   45  H1  UNL     1       1.477  -2.908   2.223  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.165  -4.390   3.547  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.414  -3.877   4.283  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.223  -1.885   3.024  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.089   1.514   1.713  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.179  -1.367  -0.400  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.109  -0.064  -2.358  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.483  -1.068  -2.898  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.723   1.126  -3.596  1.00  0.00           H  
HETATM   54  H10 UNL     1      -5.481  -1.513  -0.663  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.650  -0.471  -2.556  1.00  0.00           H  
HETATM   56  H12 UNL     1      -6.334  -0.260   0.993  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.407   1.976  -0.352  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.259  -1.322   1.316  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.397   0.870   2.713  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.216   2.770   0.042  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.914   5.027  -1.317  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.126   7.331  -3.198  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.008   5.547  -2.810  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.675   3.432  -1.880  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.663  -0.322  -1.206  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.503  -2.188   1.125  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.635  -1.003   0.518  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.449  -1.788  -1.120  1.00  0.00           H  
HETATM   69  H25 UNL     1       8.296  -2.976   1.176  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.229  -3.053  -1.091  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.710  -3.975  -0.516  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.067  -3.684  -2.539  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   38
CONECT    3    4    4   35
CONECT    4    5   36
CONECT    5    6   25   25
CONECT    6    7    7   12
CONECT    7    8   45
CONECT    8    9    9   46
CONECT    9   10   11
CONECT   10   47
CONECT   11   12   12   48
CONECT   12   13
CONECT   13   14   25
CONECT   14   15   23   49
CONECT   15   16
CONECT   16   17   19   50
CONECT   17   18   51   52
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58
CONECT   24   59
CONECT   25   26
CONECT   26   27   35   35
CONECT   27   28   60
CONECT   28   29   29   34
CONECT   29   30   61
CONECT   30   31   32   32
CONECT   31   62
CONECT   32   33   63
CONECT   33   34   34   64
CONECT   34   35
CONECT   36   37   37   38
CONECT   38   39
CONECT   39   40   65
CONECT   40   41   43   66
CONECT   41   42   67   68
CONECT   42   69
CONECT   43   44   70   71
CONECT   44   72
END

HMDB0251702
     RDKit          3D
Edotecarin
 72 78  0  0  0  0  0  0  0  0999 V2000
    3.9516    1.7022   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.8794   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.8741   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.2832    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.4938    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.5356    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -2.6715    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -3.5101    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -3.2653    3.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -4.0995    4.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -2.1228    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.2690    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.1083    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5185    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.7107   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.4267   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.2244   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.9667   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.4805   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.1404   -1.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257    0.2115    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743    1.5514    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.2446    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.0893    2.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.3716    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.5284    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.5513   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.4681   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    4.6953   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    5.4826   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    6.6850   -2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    4.9881   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    3.7591   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    3.0039   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.7747   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.0093    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -2.0992    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.2975   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.6205   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -1.9077    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -1.8679   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -3.0909    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -3.0110   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -2.7896   -2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -2.9083    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -4.3905    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -3.8774    4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -1.8851    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.5136    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.3671   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -0.0644   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0685   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.1260   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.5131   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -0.4707   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3341   -0.2597    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.9761   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590   -1.3217    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    0.8697    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    2.7702    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    5.0266   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    7.3306   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    5.5475   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.4319   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -0.3220   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -2.1881    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349   -1.0033    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -1.7885   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -2.9757    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.0532   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -3.9746   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -3.6837   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
  4 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 38  2  1  0
 35  3  1  0
 25  5  2  0
 35 26  2  0
 12  6  1  0
 23 14  1  0
 34 28  1  0
  7 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 43 71  1  0
 44 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈N₄O₁₁

Average Molecular Weight

608.56

Monoisotopic Molecular Weight

608.175457738

IUPAC Name

13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4OC(CO)C(O)C(O)C4O)C4=C(C=CC(O)=C4)C3=C2C1=O

InChI Identifier

InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2

InChI Key

QMVPQBFHUJZJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Morpholine
Oxane
Oxazinane
Tertiary alcohol
1,3-aminoalcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Secondary amine
Dialkyl ether
Secondary aliphatic amine
Ether
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.11	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	2.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	241.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.73 m³·mol⁻¹	ChemAxon
Polarizability	61.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.08	30932474
DeepCCS	[M-H]-	237.026	30932474
DeepCCS	[M-2H]-	270.268	30932474
DeepCCS	[M+Na]+	244.821	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Edotecarin	OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4OC(CO)C(O)C(O)C4O)C4=C(C=CC(O)=C4)C3=C2C1=O	5967.7	Standard polar	33892256
Edotecarin	OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4OC(CO)C(O)C(O)C4O)C4=C(C=CC(O)=C4)C3=C2C1=O	3508.6	Standard non polar	33892256
Edotecarin	OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4OC(CO)C(O)C(O)C4O)C4=C(C=CC(O)=C4)C3=C2C1=O	6331.4	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 - Edotecarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edotecarin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 10V, Positive-QTOF	splash10-004j-0000901000-8eb7cc749a26a58ca41e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 20V, Positive-QTOF	splash10-056r-0005910000-676ae016fece01837cd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 40V, Positive-QTOF	splash10-00di-3008940000-a91b3329225d62382fff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 10V, Negative-QTOF	splash10-0a4i-0001219000-efb03557a8c99ec53ded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 20V, Negative-QTOF	splash10-000b-0002950000-87589280c21e1f74127c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edotecarin 40V, Negative-QTOF	splash10-0a4i-9007140000-30988d479715a832d633	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

11540141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22671105

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 Edotecarin (HMDB0251702)

MOL for HMDB0251702 (Edotecarin)

3D MOL for HMDB0251702 (Edotecarin)

3D SDF for HMDB0251702 (Edotecarin)

3D-SDF for HMDB0251702 (Edotecarin)

PDB for HMDB0251702 (Edotecarin)

3D PDB for HMDB0251702 (Edotecarin)

SMILES for HMDB0251702 (Edotecarin)

INCHI for HMDB0251702 (Edotecarin)

Structure for HMDB0251702 (Edotecarin)

3D Structure for HMDB0251702 (Edotecarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra