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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:08:40 UTC

Update Date

2021-09-26 22:58:00 UTC

HMDB ID

HMDB0247988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Actodigin

Description

Actodigin belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on Actodigin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Actodigin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Actodigin 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


  Mrv1652309112103082D          

 38 43  0  0  0  0            999 V2000
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    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END

HMDB0247988
     RDKit          3D
Actodigin
 82 87  0  0  0  0  0  0  0  0999 V2000
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 38 82  1  0
M  END


  Mrv1652309112103082D          

 38 43  0  0  0  0            999 V2000
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    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 14 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 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
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247988

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(CCC34C)OC3OC(CO)C(O)C(O)C3O)C1(O)CCC2C1=CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3

> <INCHI_KEY>
ACLJAFRNPZVVIW-UHFFFAOYSA-N

> <FORMULA>
C29H44O9

> <MOLECULAR_WEIGHT>
536.662

> <EXACT_MASS>
536.298532997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.67021834584085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4487081590000006

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.002107516053012

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180959840716955

> <JCHEM_PKA_STRONGEST_BASIC>
0.2690238803722095

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
136.129

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247988
     RDKit          3D
Actodigin
 82 87  0  0  0  0  0  0  0  0999 V2000
   -0.1613   -2.4197    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.3710    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -1.9683    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.0001   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.5540    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    0.4288    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.0249    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.0003   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -0.0131   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -0.1580   -2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -0.1660   -2.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.2506   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    2.1227   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.9657    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    2.8096    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.8791    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.0650    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.2120    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -0.1349    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.1691    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.1220    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.2096    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.2245    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.7794   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.6856   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -0.2251   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.5747   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.0971   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    0.2822   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -0.5429   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674    0.1305   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450    1.4650   -3.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    1.5681   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    2.6149   -1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.7456    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.3769    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.1942    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.8381    1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -3.3830    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4860    2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -2.1227    3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -2.3923   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -2.8338    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.6094   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.2064   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.4462    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0402    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -0.8689   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    0.7330   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -1.0860   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790   -0.0684   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648    0.9688   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    2.4641   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    2.4937   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    3.6974    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.3888    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    0.6140    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.8730    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.8166    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -0.1190    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.9331    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.6659    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    0.8402   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    2.1567    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.3695    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.7938    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -2.8946   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.3191   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.0021   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -2.2463    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.1727   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.4432   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.6283   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805   -1.1435    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -1.5897   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2723   -0.3532   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7678    0.0094   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    0.1526    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    1.5318    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.6344    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    2.2730    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.7193    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19  2  1  0
 37 22  1  0
 23  2  1  0
 37 26  1  0
 16  7  1  0
 33 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.425  -0.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   26                                             
CONECT   15   14   10   16   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   15                                                            
CONECT   26   14                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0247988
HETATM    1  C1  UNL     1      -0.161  -2.420   2.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.246  -1.371   1.433  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.596  -1.968   0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.574  -1.000  -0.286  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.523  -0.554   0.776  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.405   0.429   0.321  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.730   0.025   0.274  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.091   0.000  -1.047  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.456  -0.013  -1.294  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.749  -0.158  -2.771  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.142  -0.166  -2.927  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.129   1.251  -0.814  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.460   2.123  -1.839  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.258   1.966   0.204  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.981   2.810   1.014  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.655   0.879   1.056  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.661   0.065   1.617  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.879  -0.212   2.073  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.376  -0.135   2.034  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.017   1.169   1.459  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.296   1.122   0.611  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.206   0.210   1.324  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.688  -1.224   1.133  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.126  -1.779  -0.204  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.602  -1.686  -0.433  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.047  -0.225  -0.356  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.531   0.575  -1.488  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.535  -0.097  -0.259  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.269   0.282  -1.451  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.061  -0.543  -2.146  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.667   0.130  -3.304  1.00  0.00           C  
HETATM   32  O7  UNL     1      -7.245   1.465  -3.240  1.00  0.00           O  
HETATM   33  C26 UNL     1      -6.390   1.568  -2.154  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.814   2.615  -1.834  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.838   0.746   0.951  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.467   1.377   1.313  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.625   0.194   1.024  1.00  0.00           C  
HETATM   38  O9  UNL     1      -4.177  -0.838   1.855  1.00  0.00           O  
HETATM   39  H1  UNL     1      -0.537  -3.383   2.195  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.891  -2.486   2.932  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.808  -2.123   3.418  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.008  -2.392  -0.499  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.235  -2.834   0.683  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.167  -1.609  -1.027  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.115  -0.206  -0.871  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.192  -1.446   0.977  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.842  -1.040   0.638  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.933  -0.869  -0.780  1.00  0.00           H  
HETATM   49  H11 UNL     1       6.385   0.733  -3.324  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.317  -1.086  -3.203  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.379  -0.068  -3.903  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.065   0.969  -0.299  1.00  0.00           H  
HETATM   53  H15 UNL     1       6.584   2.464  -2.205  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.446   2.494  -0.319  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.023   3.697   0.570  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.185   1.389   1.921  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.227   0.614   2.231  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.198  -0.873   2.906  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.227   0.817   2.390  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.050  -0.119   3.115  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.245   1.933   2.251  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.808   1.666   0.867  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.961   0.840  -0.385  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.725   2.157   0.588  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.098   0.370   2.438  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.352  -1.794   1.862  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.933  -2.895  -0.153  1.00  0.00           H  
HETATM   68  H30 UNL     1      -1.614  -1.319  -1.052  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.799  -2.002  -1.476  1.00  0.00           H  
HETATM   70  H32 UNL     1      -4.203  -2.246   0.304  1.00  0.00           H  
HETATM   71  H33 UNL     1      -2.582   0.173  -1.961  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.262   0.443  -2.344  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.342   1.628  -1.328  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.880  -1.143   0.056  1.00  0.00           H  
HETATM   75  H37 UNL     1      -7.256  -1.590  -1.914  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.272  -0.353  -4.243  1.00  0.00           H  
HETATM   77  H39 UNL     1      -8.768   0.009  -3.363  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.123   0.153   1.841  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.561   1.532   0.806  1.00  0.00           H  
HETATM   80  H42 UNL     1      -4.447   1.634   2.385  1.00  0.00           H  
HETATM   81  H43 UNL     1      -4.275   2.273   0.732  1.00  0.00           H  
HETATM   82  H44 UNL     1      -3.893  -0.719   2.779  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   19   23
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   18   46
CONECT    6    7
CONECT    7    8   16   47
CONECT    8    9
CONECT    9   10   12   48
CONECT   10   11   49   50
CONECT   11   51
CONECT   12   13   14   52
CONECT   13   53
CONECT   14   15   16   54
CONECT   15   55
CONECT   16   17   56
CONECT   17   57
CONECT   18   19   58   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   37   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   28   37
CONECT   27   71   72   73
CONECT   28   29   35   74
CONECT   29   30   30   33
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   78   79
CONECT   36   37   80   81
CONECT   37   38
CONECT   38   82
END

HMDB0247988
     RDKit          3D
Actodigin
 82 87  0  0  0  0  0  0  0  0999 V2000
   -0.1613   -2.4197    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.3710    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -1.9683    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.0001   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.5540    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    0.4288    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.0249    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    0.0003   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564   -0.0131   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -0.1580   -2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -0.1660   -2.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.2506   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    2.1227   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.9657    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    2.8096    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.8791    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.0650    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.2120    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -0.1349    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.1691    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.1220    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.2096    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.2245    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.7794   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.6856   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -0.2251   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.5747   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.0971   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    0.2822   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -0.5429   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674    0.1305   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450    1.4650   -3.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    1.5681   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    2.6149   -1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.7456    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    1.3769    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.1942    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.8381    1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -3.3830    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4860    2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -2.1227    3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -2.3923   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -2.8338    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.6094   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.2064   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.4462    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0402    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333   -0.8689   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    0.7330   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   -1.0860   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790   -0.0684   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648    0.9688   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    2.4641   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    2.4937   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    3.6974    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    1.3888    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    0.6140    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.8730    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.8166    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -0.1190    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.9331    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.6659    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    0.8402   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    2.1567    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.3695    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.7938    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -2.8946   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.3191   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.0021   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -2.2463    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.1727   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.4432   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.6283   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805   -1.1435    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -1.5897   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2723   -0.3532   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7678    0.0094   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228    0.1526    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    1.5318    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.6344    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    2.2730    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.7193    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19  2  1  0
 37 22  1  0
 23  2  1  0
 37 26  1  0
 16  7  1  0
 33 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₉

Average Molecular Weight

536.662

Monoisotopic Molecular Weight

536.298532997

IUPAC Name

3-(11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2,5-dihydrofuran-2-one

Traditional Name

3-(11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CCC34C)OC3OC(CO)C(O)C(O)C3O)C1(O)CCC2C1=CCOC1=O

InChI Identifier

InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3

InChI Key

ACLJAFRNPZVVIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid lactone
Androstane-skeleton
14-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.21	ALOGPS
logP	1.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.13 m³·mol⁻¹	ChemAxon
Polarizability	58.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.125	30932474
DeepCCS	[M+Na]+	233.683	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Actodigin	CC12CCC3C(CCC4CC(CCC34C)OC3OC(CO)C(O)C(O)C3O)C1(O)CCC2C1=CCOC1=O	3054.1	Standard polar	33892256
Actodigin	CC12CCC3C(CCC4CC(CCC34C)OC3OC(CO)C(O)C(O)C3O)C1(O)CCC2C1=CCOC1=O	4047.3	Standard non polar	33892256
Actodigin	CC12CCC3C(CCC4CC(CCC34C)OC3OC(CO)C(O)C(O)C3O)C1(O)CCC2C1=CCOC1=O	4815.8	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 - Actodigin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Actodigin GC-MS (TMS_3_10) - 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 - Actodigin 10V, Positive-QTOF	splash10-000i-0001090000-dc48f948394f78f21400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actodigin 20V, Positive-QTOF	splash10-059i-1269130000-d9a3f0e679e7c8bb7623	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actodigin 40V, Positive-QTOF	splash10-00kr-7409400000-5fa76ad49fa051ab2029	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actodigin 10V, Negative-QTOF	splash10-000i-0000090000-48e9b8d463a58753e970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actodigin 20V, Negative-QTOF	splash10-052r-8104190000-3d624ea6db416126d2b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Actodigin 40V, Negative-QTOF	splash10-0a4r-9011110000-488563203950b9cb86ce	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

34484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37595

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 Actodigin (HMDB0247988)

MOL for HMDB0247988 (Actodigin)

3D MOL for HMDB0247988 (Actodigin)

3D SDF for HMDB0247988 (Actodigin)

3D-SDF for HMDB0247988 (Actodigin)

PDB for HMDB0247988 (Actodigin)

3D PDB for HMDB0247988 (Actodigin)

SMILES for HMDB0247988 (Actodigin)

INCHI for HMDB0247988 (Actodigin)

Structure for HMDB0247988 (Actodigin)

3D Structure for HMDB0247988 (Actodigin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra