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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:48:02 UTC

Update Date

2021-09-26 22:58:46 UTC

HMDB ID

HMDB0248471

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anthroylouabain

Description

Anthroylouabain belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review a small amount of articles have been published on Anthroylouabain. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthroylouabain is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthroylouabain 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

  Mrv1652309112103482D          

 57 65  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2775    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
  6  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
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 40  1  0  0  0  0
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 43 56  1  0  0  0  0
  3 57  1  0  0  0  0
M  END

HMDB0248471
     RDKit          3D
Anthroylouabain
109117  0  0  0  0  0  0  0  0999 V2000
   -2.6159   -1.2350   -3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.9443   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -1.1359   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.0128   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.2698    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.0259    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0970    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.3562    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    2.0514   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.1203    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.2527    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.2936    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.4903   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.3955    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.0261    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    1.4040    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.0687    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -0.3288    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    0.0651   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244    0.3631    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997   -0.4913    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    0.1846    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2508   -0.2744    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985    1.4980    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5828    1.6503    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.3950   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -1.5070   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.9808   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4819   -0.5090   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -1.7352   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -2.1173   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5704   -0.4528   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.2597    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.1383   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    2.3304   -0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.1183   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.4857   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    1.1458   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333    2.3504   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    0.5812   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532    1.3503    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784    2.6657   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403    3.4419   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6986    2.9116    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2063    1.2177   -3.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.3226   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.7295   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.9687   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.6737   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.3383   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.3350   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.7674    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.0126    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1707    2.9022   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.5658    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.6045    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5179    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.2310   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.4632    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.7928    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0755    1.7240   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1230    0.5314    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9928    0.6790   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -1.5342    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    2.4471    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9360   -2.9166    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -0.0350   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0314   -2.8958   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3034   -1.7415    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.9988   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.9929    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    2.7897    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    2.1915   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5576    3.2019   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112103482D          

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M  END
> <DATABASE_ID>
HMDB0248471

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(OC(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H52O13/c1-22-36(49)38(57-39(51)34-27-9-5-3-7-23(27)15-24-8-4-6-10-28(24)34)37(50)40(55-22)56-26-17-32(47)43(21-45)35-30(11-13-42(43,52)18-26)44(53)14-12-29(25-16-33(48)54-20-25)41(44,2)19-31(35)46/h3-10,15-16,22,26,29-32,35-38,40,45-47,49-50,52-53H,11-14,17-21H2,1-2H3

> <INCHI_KEY>
CSNRMZGUGASWCS-UHFFFAOYSA-N

> <FORMULA>
C44H52O13

> <MOLECULAR_WEIGHT>
788.887

> <EXACT_MASS>
788.340791734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.54856376015785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-2-methyl-6-{[3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-4-yl anthracene-9-carboxylate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.6924474723333338

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.25451771999512

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181447286875558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.829529495308882

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
203.55619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-methyl-6-{[3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-4-yl anthracene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248471
     RDKit          3D
Anthroylouabain
109117  0  0  0  0  0  0  0  0999 V2000
   -2.6159   -1.2350   -3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.9443   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6082   -0.0128   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.2698    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.0259    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0970    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.3562    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    2.0514   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.1203    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.2527    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.2936    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.4903   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.3955    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.0261    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    1.4040    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.0687    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0264    0.0651   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244    0.3631    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997   -0.4913    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    0.1846    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2508   -0.2744    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985    1.4980    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3532    1.3503    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5403    3.4419   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4103   -3.4409    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -2.9385    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850   -1.5974    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699   -0.7623    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.4951   -2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    1.2177   -3.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.3226   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.7295   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.9687   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.6737   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.3383   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.3350   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.7674    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.0126    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.0814    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.9022   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.5658    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.6045    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5179    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.2310   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.4632    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.7928    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    2.1400    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    1.7240   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.9659    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    0.5314    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -0.9149    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.6790   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -1.5342    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    2.4471    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    2.0600    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.5209   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -2.0880   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -2.5622   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.8588   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -2.9166    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -0.0350   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6224   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -2.6340   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.5790    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -2.8958   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.1815   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.7415    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.9988   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.9929    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    2.7897    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    2.1915   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5576    3.2019   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5036    4.4954   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5986    3.5245    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5644    1.1504    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5018   -0.8796    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4255   -3.0665    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4336   -4.4803    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -3.5428    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -1.2261   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.4446   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    2.0849   -2.8017 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
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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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.144   2.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.518   3.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.013   3.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.580   3.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.724   6.467   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.057   7.237   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.218   8.769   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.202   6.207   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.576   4.800   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.407   0.914   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.199  -3.241   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   17   36                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17    9                                                       
CONECT   19   17                                                            
CONECT   20   14   21   24   35                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   20   25   28                                             
CONECT   25   24   26                                                       
CONECT   26   25   13   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   23   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   29                                                       
CONECT   35   20                                                            
CONECT   36   12   37                                                       
CONECT   37   36                                                            
CONECT   38   11                                                            
CONECT   39    5                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   56                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   43                                                  
CONECT   57    3                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

COMPND    HMDB0248471
HETATM    1  C1  UNL     1      -2.616  -1.235  -3.354  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.747  -0.944  -2.392  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.264  -1.136  -1.092  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.608  -0.013  -0.627  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.781  -0.270   0.465  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.457  -0.026   0.191  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.144   1.097   1.009  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.562   1.356   0.703  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.627   2.051  -0.501  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.488   0.120   0.676  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.597  -0.253   2.110  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.364  -1.294   2.483  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.767   0.490  -0.036  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.681   1.396   0.757  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.870   1.026   2.071  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.082   1.404   0.131  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.727   0.069   0.238  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.042  -0.329   1.682  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.026   0.065  -0.492  1.00  0.00           C  
HETATM   20  C15 UNL     1       9.224   0.363   0.325  1.00  0.00           C  
HETATM   21  C16 UNL     1      10.200  -0.491   0.635  1.00  0.00           C  
HETATM   22  C17 UNL     1      11.196   0.185   1.450  1.00  0.00           C  
HETATM   23  O6  UNL     1      12.251  -0.274   1.936  1.00  0.00           O  
HETATM   24  O7  UNL     1      10.798   1.498   1.632  1.00  0.00           O  
HETATM   25  C18 UNL     1       9.583   1.650   0.943  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.072  -1.395  -0.971  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.665  -1.507  -1.499  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.837  -0.981  -0.338  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.712  -2.059   0.540  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.482  -0.509  -0.827  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.732  -1.735  -1.207  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.644  -2.117  -0.255  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.766  -0.910  -0.126  1.00  0.00           C  
HETATM   34  O9  UNL     1       1.570  -0.453  -1.458  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.384  -1.260   0.353  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.527   1.138  -0.323  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.812   2.330  -0.452  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.661   1.118  -1.315  1.00  0.00           C  
HETATM   39  O11 UNL     1      -5.784   0.486  -0.787  1.00  0.00           O  
HETATM   40  C29 UNL     1      -6.998   1.146  -0.614  1.00  0.00           C  
HETATM   41  O12 UNL     1      -6.933   2.350  -0.988  1.00  0.00           O  
HETATM   42  C30 UNL     1      -8.210   0.581  -0.081  1.00  0.00           C  
HETATM   43  C31 UNL     1      -9.353   1.350   0.039  1.00  0.00           C  
HETATM   44  C32 UNL     1      -9.378   2.666  -0.329  1.00  0.00           C  
HETATM   45  C33 UNL     1     -10.540   3.442  -0.204  1.00  0.00           C  
HETATM   46  C34 UNL     1     -11.699   2.912   0.293  1.00  0.00           C  
HETATM   47  C35 UNL     1     -11.666   1.592   0.660  1.00  0.00           C  
HETATM   48  C36 UNL     1     -10.533   0.811   0.545  1.00  0.00           C  
HETATM   49  C37 UNL     1     -10.544  -0.510   0.927  1.00  0.00           C  
HETATM   50  C38 UNL     1      -9.448  -1.314   0.830  1.00  0.00           C  
HETATM   51  C39 UNL     1      -9.527  -2.615   1.227  1.00  0.00           C  
HETATM   52  C40 UNL     1      -8.410  -3.441   1.131  1.00  0.00           C  
HETATM   53  C41 UNL     1      -7.238  -2.939   0.638  1.00  0.00           C  
HETATM   54  C42 UNL     1      -7.185  -1.597   0.238  1.00  0.00           C  
HETATM   55  C43 UNL     1      -8.270  -0.762   0.322  1.00  0.00           C  
HETATM   56  C44 UNL     1      -4.175   0.495  -2.592  1.00  0.00           C  
HETATM   57  O13 UNL     1      -3.206   1.218  -3.234  1.00  0.00           O  
HETATM   58  H1  UNL     1      -2.050  -0.323  -3.626  1.00  0.00           H  
HETATM   59  H2  UNL     1      -3.033  -1.730  -4.257  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.928  -1.969  -2.878  1.00  0.00           H  
HETATM   61  H4  UNL     1      -4.548  -1.674  -2.589  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.962   0.338  -1.487  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.406   0.335  -0.879  1.00  0.00           H  
HETATM   64  H7  UNL     1       0.078   0.767   2.066  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.495   2.013   0.983  1.00  0.00           H  
HETATM   66  H9  UNL     1       1.945   2.081   1.481  1.00  0.00           H  
HETATM   67  H10 UNL     1       1.171   2.902  -0.364  1.00  0.00           H  
HETATM   68  H11 UNL     1       1.534  -0.566   2.410  1.00  0.00           H  
HETATM   69  H12 UNL     1       2.772   0.605   2.788  1.00  0.00           H  
HETATM   70  H13 UNL     1       3.195  -1.518   3.411  1.00  0.00           H  
HETATM   71  H14 UNL     1       3.335   1.231  -0.802  1.00  0.00           H  
HETATM   72  H15 UNL     1       4.400   2.463   0.750  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.083   1.793   2.626  1.00  0.00           H  
HETATM   74  H17 UNL     1       6.646   2.140   0.725  1.00  0.00           H  
HETATM   75  H18 UNL     1       6.075   1.724  -0.910  1.00  0.00           H  
HETATM   76  H19 UNL     1       7.956  -0.966   1.690  1.00  0.00           H  
HETATM   77  H20 UNL     1       7.123   0.531   2.343  1.00  0.00           H  
HETATM   78  H21 UNL     1       6.167  -0.915   2.033  1.00  0.00           H  
HETATM   79  H22 UNL     1       7.993   0.679  -1.413  1.00  0.00           H  
HETATM   80  H23 UNL     1      10.215  -1.534   0.310  1.00  0.00           H  
HETATM   81  H24 UNL     1       9.710   2.447   0.151  1.00  0.00           H  
HETATM   82  H25 UNL     1       8.792   2.060   1.629  1.00  0.00           H  
HETATM   83  H26 UNL     1       8.811  -1.521  -1.779  1.00  0.00           H  
HETATM   84  H27 UNL     1       8.217  -2.088  -0.134  1.00  0.00           H  
HETATM   85  H28 UNL     1       6.404  -2.562  -1.737  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.510  -0.859  -2.377  1.00  0.00           H  
HETATM   87  H30 UNL     1       5.936  -2.917   0.155  1.00  0.00           H  
HETATM   88  H31 UNL     1       4.772  -0.035  -1.823  1.00  0.00           H  
HETATM   89  H32 UNL     1       3.231  -1.622  -2.217  1.00  0.00           H  
HETATM   90  H33 UNL     1       4.384  -2.634  -1.337  1.00  0.00           H  
HETATM   91  H34 UNL     1       2.982  -2.579   0.666  1.00  0.00           H  
HETATM   92  H35 UNL     1       2.031  -2.896  -0.796  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.006  -1.181  -1.869  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.303  -1.741   1.313  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.010  -1.999  -0.405  1.00  0.00           H  
HETATM   96  H39 UNL     1      -3.892   0.993   0.717  1.00  0.00           H  
HETATM   97  H40 UNL     1      -2.853   2.790   0.420  1.00  0.00           H  
HETATM   98  H41 UNL     1      -4.873   2.192  -1.566  1.00  0.00           H  
HETATM   99  H42 UNL     1      -8.558   3.202  -0.726  1.00  0.00           H  
HETATM  100  H43 UNL     1     -10.504   4.495  -0.516  1.00  0.00           H  
HETATM  101  H44 UNL     1     -12.599   3.524   0.386  1.00  0.00           H  
HETATM  102  H45 UNL     1     -12.564   1.150   1.053  1.00  0.00           H  
HETATM  103  H46 UNL     1     -11.502  -0.880   1.318  1.00  0.00           H  
HETATM  104  H47 UNL     1     -10.425  -3.067   1.624  1.00  0.00           H  
HETATM  105  H48 UNL     1      -8.434  -4.480   1.435  1.00  0.00           H  
HETATM  106  H49 UNL     1      -6.334  -3.543   0.542  1.00  0.00           H  
HETATM  107  H50 UNL     1      -6.254  -1.226  -0.145  1.00  0.00           H  
HETATM  108  H51 UNL     1      -5.070   0.445  -3.278  1.00  0.00           H  
HETATM  109  H52 UNL     1      -3.006   2.085  -2.802  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   56   61
CONECT    3    4
CONECT    4    5   36   62
CONECT    5    6
CONECT    6    7   35   63
CONECT    7    8   64   65
CONECT    8    9   10   66
CONECT    9   67
CONECT   10   11   13   33
CONECT   11   12   68   69
CONECT   12   70
CONECT   13   14   30   71
CONECT   14   15   16   72
CONECT   15   73
CONECT   16   17   74   75
CONECT   17   18   19   28
CONECT   18   76   77   78
CONECT   19   20   26   79
CONECT   20   21   21   25
CONECT   21   22   80
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   30
CONECT   29   87
CONECT   30   31   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   35
CONECT   34   93
CONECT   35   94   95
CONECT   36   37   38   96
CONECT   37   97
CONECT   38   39   56   98
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   55   55
CONECT   43   44   44   48
CONECT   44   45   99
CONECT   45   46   46  100
CONECT   46   47  101
CONECT   47   48   48  102
CONECT   48   49
CONECT   49   50   50  103
CONECT   50   51   55
CONECT   51   52   52  104
CONECT   52   53  105
CONECT   53   54   54  106
CONECT   54   55  107
CONECT   56   57  108
CONECT   57  109
END

HMDB0248471
     RDKit          3D
Anthroylouabain
109117  0  0  0  0  0  0  0  0999 V2000
   -2.6159   -1.2350   -3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.9443   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -1.1359   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.0128   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.2698    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.0259    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0970    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.3562    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    2.0514   -0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.1203    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.2527    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -1.2936    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.4903   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.3955    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.0261    2.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    1.4040    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.0687    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -0.3288    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    0.0651   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244    0.3631    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997   -0.4913    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    0.1846    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2508   -0.2744    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985    1.4980    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5828    1.6503    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722   -1.3950   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -1.5070   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.9808   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118   -2.0592    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.5090   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -1.7352   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -2.1173   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.9101   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4528   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.2597    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.1383   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    2.3304   -0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.1183   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.4857   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    1.1458   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333    2.3504   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    0.5812   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3532    1.3503    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3784    2.6657   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403    3.4419   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6986    2.9116    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6659    1.5917    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5335    0.8106    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443   -0.5097    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4480   -1.3135    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5269   -2.6150    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -3.4409    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383   -2.9385    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850   -1.5974    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2699   -0.7623    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.4951   -2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    1.2177   -3.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.3226   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.7295   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.9687   -2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.6737   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.3383   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.3350   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.7674    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.0126    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.0814    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.9022   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.5658    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    0.6045    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5179    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.2310   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.4632    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.7928    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    2.1400    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    1.7240   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -0.9659    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    0.5314    2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -0.9149    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.6790   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -1.5342    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    2.4471    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    2.0600    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.5209   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -2.0880   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -2.5622   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -0.8588   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -2.9166    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -0.0350   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6224   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -2.6340   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.5790    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -2.8958   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.1815   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.7415    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.9988   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    0.9929    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    2.7897    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    2.1915   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5576    3.2019   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5036    4.4954   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5986    3.5245    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5644    1.1504    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5018   -0.8796    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4255   -3.0665    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4336   -4.4803    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -3.5428    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -1.2261   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.4446   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    2.0849   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₅₂O₁₃

Average Molecular Weight

788.887

Monoisotopic Molecular Weight

788.340791734

IUPAC Name

3,5-dihydroxy-2-methyl-6-{[3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-4-yl anthracene-9-carboxylate

Traditional Name

3,5-dihydroxy-2-methyl-6-{[3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-4-yl anthracene-9-carboxylate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(OC(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C1O

InChI Identifier

InChI=1S/C44H52O13/c1-22-36(49)38(57-39(51)34-27-9-5-3-7-23(27)15-24-8-4-6-10-28(24)34)37(50)40(55-22)56-26-17-32(47)43(21-45)35-30(11-13-42(43,52)18-26)44(53)14-12-29(25-16-33(48)54-20-25)41(44,2)19-31(35)46/h3-10,15-16,22,26,29-32,35-38,40,45-47,49-50,52-53H,11-14,17-21H2,1-2H3

InChI Key

CSNRMZGUGASWCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
1-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
5-hydroxysteroid
14-hydroxysteroid
Anthracene carboxylic acid or derivatives
Anthracene carboxylic acid
Anthracene
1-naphthalenecarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.26	ALOGPS
logP	1.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	203.56 m³·mol⁻¹	ChemAxon
Polarizability	83.55 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	300.357	30932474
DeepCCS	[M+Na]+	274.293	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anthroylouabain	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(OC(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C1O	5410.0	Standard polar	33892256
Anthroylouabain	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(OC(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C1O	5036.2	Standard non polar	33892256
Anthroylouabain	CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(OC(=O)C2=C3C=CC=CC3=CC3=CC=CC=C23)C1O	7015.2	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 - Anthroylouabain GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthroylouabain GC-MS (TMS_1_7) - 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 - Anthroylouabain 10V, Positive-QTOF	splash10-0079-0010300900-0649a0cc721d4ba54bfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthroylouabain 20V, Positive-QTOF	splash10-0a4i-0091221600-57e51e61acf16ab68196	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthroylouabain 40V, Positive-QTOF	splash10-0a4i-0792200100-e791170fbea6e8b17557	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthroylouabain 10V, Negative-QTOF	splash10-000i-0020200900-270ef13c8573061d2ba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthroylouabain 20V, Negative-QTOF	splash10-05to-0011200900-159d169ad86103473f43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthroylouabain 40V, Negative-QTOF	splash10-004i-0900100000-02d2e20765d27b8ccaa7	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

16348717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17896869

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 Anthroylouabain (HMDB0248471)

MOL for HMDB0248471 (Anthroylouabain)

3D MOL for HMDB0248471 (Anthroylouabain)

3D SDF for HMDB0248471 (Anthroylouabain)

3D-SDF for HMDB0248471 (Anthroylouabain)

PDB for HMDB0248471 (Anthroylouabain)

3D PDB for HMDB0248471 (Anthroylouabain)

SMILES for HMDB0248471 (Anthroylouabain)

INCHI for HMDB0248471 (Anthroylouabain)

Structure for HMDB0248471 (Anthroylouabain)

3D Structure for HMDB0248471 (Anthroylouabain)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra