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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:14 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033185

Secondary Accession Numbers

HMDB33185

Metabolite Identification

Common Name

Anigorootin

Description

Anigorootin belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. Anigorootin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, anigorootin has been detected, but not quantified in, fruits. This could make anigorootin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306582D          

 44 53  0  0  0  0            999 V2000
    5.9448    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5392    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9540    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7558   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7926   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5484    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 25  1  0  0  0  0
 44 38  1  0  0  0  0
M  END

HMDB0033185
     RDKit          3D
Anigorootin
 66 75  0  0  0  0  0  0  0  0999 V2000
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 44 66  1  0
M  END


  Mrv0541 05061306582D          

 44 53  0  0  0  0            999 V2000
    5.9448    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9908   -2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -2.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
 29 27  1  0  0  0  0
 30 24  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 26  2  0  0  0  0
 32 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 36  2  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 26  1  0  0  0  0
 43 37  1  0  0  0  0
 44 25  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033185

> <DATABASE_NAME>
hmdb

> <SMILES>
OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H

> <INCHI_KEY>
YOXXPZVESHZYHK-UHFFFAOYSA-N

> <FORMULA>
C38H22O6

> <MOLECULAR_WEIGHT>
574.5777

> <EXACT_MASS>
574.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.90740498118838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
6.999587314666666

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.009910869223111

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.395895647897365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074355245808

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
163.1466

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033185
     RDKit          3D
Anigorootin
 66 75  0  0  0  0  0  0  0  0999 V2000
   -3.8937    2.0261    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    1.2282    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.1527   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.3676   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    0.1451    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991   -0.5583    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881   -0.0758    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626    1.1222    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    1.8602    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    1.3376   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.3925   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -1.8366   -2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.2841   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.7726   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -1.2410   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.2122   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.2516   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -0.2682   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.3317   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.2335    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.0113    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.4816    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.5968    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -2.2429    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -1.7520    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -2.3477    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -1.8431    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -0.7025    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.1888    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    1.0004    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    1.5004   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.7893   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -0.4051   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -0.8686   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.1168    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.6113    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.0200   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.7269   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    1.3185   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.5566   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.3291   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.1329    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    1.3069    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    2.4541    1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -1.4976    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965   -0.6408    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283    1.5205    2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8228    2.8052    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    1.9153   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -1.8061   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -2.6239   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -2.5795   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -1.5981   -3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    2.2955   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.1595    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.9771    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -3.1217    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -3.2260    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -2.3026    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    1.6054    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385    2.4489    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    1.1819   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299   -0.9107   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -1.8034   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    3.3052   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    2.1808    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  1  0
 42 43  1  0
 43 44  1  0
 43  2  1  0
 18  3  2  0
 43 19  1  0
 10  5  1  0
 18 13  1  0
 39 20  1  0
 41 16  1  0
 36 21  1  0
 36 25  1  0
 34 29  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 40 65  1  0
 44 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.097   4.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.480  -7.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.617   4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.207   3.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.589  -6.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.247   2.518   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.837   1.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.370  -5.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.219  -4.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.727  -2.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.110  -0.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.877  -4.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.740   1.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.097  -1.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.480  -1.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.398  -4.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.219   1.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.357   1.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.740  -4.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.247  -3.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.370  -0.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.987  -0.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.370  -3.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.288  -3.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.329   0.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.138  -1.967   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.480  -1.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.508  -0.472   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.110  -2.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.658  -2.394   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.959  -0.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.548  -1.326   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.069  -1.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.398   0.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.219  -3.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.918   0.169   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.699  -3.249   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.768   2.090   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.849  -5.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.288   1.663   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.329  -4.743   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.809   1.236   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.809  -4.316   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   19                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   20                                                       
CONECT   11   15   21                                                       
CONECT   12   16   22                                                       
CONECT   13   17   21                                                       
CONECT   14   18   22                                                       
CONECT   15   11   23                                                       
CONECT   16   12   24                                                       
CONECT   17   13   25                                                       
CONECT   18   14   26                                                       
CONECT   19    7    8   23                                                  
CONECT   20    9   10   24                                                  
CONECT   21   11   13   27                                                  
CONECT   22   12   14   28                                                  
CONECT   23   15   19   29                                                  
CONECT   24   16   20   30                                                  
CONECT   25   17   31   44                                                  
CONECT   26   18   32   43                                                  
CONECT   27   21   29   31                                                  
CONECT   28   22   30   32                                                  
CONECT   29   23   27   35                                                  
CONECT   30   24   28   36                                                  
CONECT   31   25   27   33                                                  
CONECT   32   26   28   34                                                  
CONECT   33   31   34   37                                                  
CONECT   34   32   33   38                                                  
CONECT   35   29   37   39                                                  
CONECT   36   30   38   40                                                  
CONECT   37   33   35   41   43                                             
CONECT   38   34   36   42   44                                             
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   38                                                            
CONECT   43   26   37                                                       
CONECT   44   25   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  106    0
END

COMPND    HMDB0033185
HETATM    1  O1  UNL     1      -3.894   2.026   0.849  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.005   1.228   0.498  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.277   0.153  -0.456  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.539  -0.368  -0.562  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.664   0.145   0.212  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.199  -0.558   1.274  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.288  -0.076   1.959  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.863   1.122   1.593  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.365   1.860   0.540  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.273   1.338  -0.118  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.744  -1.393  -1.484  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.682  -1.837  -2.245  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.420  -1.284  -2.111  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.405  -1.773  -2.907  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.137  -1.241  -2.799  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.118  -0.212  -1.886  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.917   0.252  -1.106  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.195  -0.268  -1.201  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.659   1.332  -0.140  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.760   1.233   0.365  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.933   0.011   1.162  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.180  -0.482   1.856  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.015  -1.597   2.632  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.199  -2.243   2.750  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.291  -1.752   2.063  1.00  0.00           C  
HETATM   26  C25 UNL     1       3.529  -2.348   2.148  1.00  0.00           C  
HETATM   27  C26 UNL     1       4.602  -1.843   1.466  1.00  0.00           C  
HETATM   28  C27 UNL     1       4.494  -0.703   0.654  1.00  0.00           C  
HETATM   29  C28 UNL     1       5.696  -0.189   0.005  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.255   1.000   0.405  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.393   1.500  -0.215  1.00  0.00           C  
HETATM   32  C31 UNL     1       7.968   0.789  -1.246  1.00  0.00           C  
HETATM   33  C32 UNL     1       7.431  -0.405  -1.668  1.00  0.00           C  
HETATM   34  C33 UNL     1       6.308  -0.869  -1.034  1.00  0.00           C  
HETATM   35  C34 UNL     1       3.253  -0.117   0.574  1.00  0.00           C  
HETATM   36  C35 UNL     1       2.155  -0.611   1.259  1.00  0.00           C  
HETATM   37  C36 UNL     1       3.102   1.020  -0.349  1.00  0.00           C  
HETATM   38  O2  UNL     1       4.020   1.727  -0.763  1.00  0.00           O  
HETATM   39  C37 UNL     1       1.705   1.318  -0.809  1.00  0.00           C  
HETATM   40  O3  UNL     1       1.581   2.557  -1.397  1.00  0.00           O  
HETATM   41  O4  UNL     1       1.386   0.329  -1.776  1.00  0.00           O  
HETATM   42  O5  UNL     1      -1.407   0.133   1.766  1.00  0.00           O  
HETATM   43  C38 UNL     1      -1.604   1.307   1.021  1.00  0.00           C  
HETATM   44  O6  UNL     1      -1.440   2.454   1.805  1.00  0.00           O  
HETATM   45  H1  UNL     1      -5.714  -1.498   1.528  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.697  -0.641   2.792  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.728   1.521   2.127  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.823   2.805   0.256  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.893   1.915  -0.950  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.725  -1.806  -1.573  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.828  -2.624  -2.958  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.595  -2.579  -3.625  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.692  -1.598  -3.409  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.784   2.296  -0.732  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.934   2.159   1.001  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.883  -1.977   3.169  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.311  -3.122   3.367  1.00  0.00           H  
HETATM   58  H14 UNL     1       3.583  -3.226   2.781  1.00  0.00           H  
HETATM   59  H15 UNL     1       5.566  -2.303   1.530  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.847   1.605   1.225  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.839   2.449   0.104  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.871   1.182  -1.740  1.00  0.00           H  
HETATM   63  H19 UNL     1       7.930  -0.911  -2.479  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.881  -1.803  -1.359  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.665   3.305  -0.779  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.458   2.181   2.757  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4   18   18
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   47
CONECT    9   10   10   48
CONECT   10   49
CONECT   11   12   50
CONECT   12   13   13   51
CONECT   13   14   18
CONECT   14   15   15   52
CONECT   15   16   53
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   19   20   43   54
CONECT   20   21   39   55
CONECT   21   22   22   36
CONECT   22   23   42
CONECT   23   24   24   56
CONECT   24   25   57
CONECT   25   26   26   36
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29   35
CONECT   29   30   30   34
CONECT   30   31   60
CONECT   31   32   32   61
CONECT   32   33   62
CONECT   33   34   34   63
CONECT   34   64
CONECT   35   36   36   37
CONECT   37   38   38   39
CONECT   39   40   41
CONECT   40   65
CONECT   42   43
CONECT   43   44
CONECT   44   66
END

HMDB0033185
     RDKit          3D
Anigorootin
 66 75  0  0  0  0  0  0  0  0999 V2000
   -3.8937    2.0261    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    1.2282    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.1527   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.3676   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    0.1451    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991   -0.5583    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881   -0.0758    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626    1.1222    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    1.8602    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    1.3376   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.3925   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -1.8366   -2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.2841   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.7726   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -1.2410   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.2122   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.2516   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -0.2682   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.3317   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.2335    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.0113    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.4816    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.5968    2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -2.2429    2.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -1.7520    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -2.3477    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -1.8431    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -0.7025    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.1888    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    1.0004    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    1.5004   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.7893   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -0.4051   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -0.8686   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.1168    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.6113    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.0200   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.7269   -0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    1.3185   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.5566   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.3291   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.1329    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    1.3069    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401    2.4541    1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -1.4976    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965   -0.6408    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283    1.5205    2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8228    2.8052    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    1.9153   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -1.8061   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -2.6239   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -2.5795   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -1.5981   -3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    2.2955   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.1595    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.9771    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -3.1217    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -3.2260    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -2.3026    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    1.6054    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385    2.4489    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    1.1819   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299   -0.9107   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -1.8034   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    3.3052   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    2.1808    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  1  0
 42 43  1  0
 43 44  1  0
 43  2  1  0
 18  3  2  0
 43 19  1  0
 10  5  1  0
 18 13  1  0
 39 20  1  0
 41 16  1  0
 36 21  1  0
 36 25  1  0
 34 29  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 40 65  1  0
 44 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anigorootin	MeSH

Chemical Formula

C₃₈H₂₂O₆

Average Molecular Weight

574.5777

Monoisotopic Molecular Weight

574.141638436

IUPAC Name

1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

CAS Registry Number

221287-38-3

SMILES

OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H

InChI Key

YOXXPZVESHZYHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Substituents

Isoflavan
Phenylnaphthalene
Naphthopyranone
Dibenzopyran
Xanthene
Naphthopyran
Phenalane
Chromane
Benzopyran
Naphthalene
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033185)

Cellular substructure

Membrane (HMDB: HMDB0033185)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033185)

Source

Exogenous

Food

Food (HMDB: HMDB0033185)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033185)

Not Available

Nutrient (HMDB: HMDB0033185)

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
Water Solubility	0.00037 g/L	ALOGPS
logP	5.44	ALOGPS
logP	7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	60.91 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	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
DarkChem	[M+H]+	228.636	31661259
DarkChem	[M-H]-	221.938	31661259
DeepCCS	[M-2H]-	277.076	30932474
DeepCCS	[M+Na]+	251.651	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	243.0	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.3	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anigorootin	OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1	6880.3	Standard polar	33892256
Anigorootin	OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1	4867.9	Standard non polar	33892256
Anigorootin	OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1	5374.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anigorootin,1TMS,isomer #1	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5305.9	Semi standard non polar	33892256
Anigorootin,2TMS,isomer #1	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O[Si](C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5146.6	Semi standard non polar	33892256
Anigorootin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5487.7	Semi standard non polar	33892256
Anigorootin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O[Si](C)(C)C(C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5430.0	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 - Anigorootin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0000090000-7cfd702ad47a7a104c50	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anigorootin GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9000002000-cdb8c67a95ac1f35a2cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anigorootin GC-MS ("Anigorootin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anigorootin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anigorootin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anigorootin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Anigorootin 10V, Positive-QTOF	splash10-004i-0000090000-2899aaacd41ed025374a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 20V, Positive-QTOF	splash10-004i-0000290000-0327a89b54a011a16fce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 40V, Positive-QTOF	splash10-0a6s-1100490000-6295234bdf47ee2e4a25	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 10V, Negative-QTOF	splash10-00di-0000090000-1e706f3545b7e7bb6d89	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 20V, Negative-QTOF	splash10-00di-0000090000-5af126a008b762eee37a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 40V, Negative-QTOF	splash10-05bg-1000190000-81610eaf9bfad4b87709	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 10V, Negative-QTOF	splash10-00di-0000090000-6ea6cefbaf00d6a106ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 20V, Negative-QTOF	splash10-00di-0000090000-47f9f8e4bf2c764a7353	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 40V, Negative-QTOF	splash10-00di-0000090000-68864ae8d896a12bca85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 10V, Positive-QTOF	splash10-004i-0000090000-5a8cd4c2c4c2d8fc3193	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 20V, Positive-QTOF	splash10-056r-0000090000-8fdbc546dbf852981cf0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anigorootin 40V, Positive-QTOF	splash10-004j-0000090000-1986c3daec128e7c8584	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011196

KNApSAcK ID

C00036728

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78200663

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Anigorootin (HMDB0033185)

MOL for HMDB0033185 (Anigorootin)

3D MOL for HMDB0033185 (Anigorootin)

3D SDF for HMDB0033185 (Anigorootin)

3D-SDF for HMDB0033185 (Anigorootin)

PDB for HMDB0033185 (Anigorootin)

3D PDB for HMDB0033185 (Anigorootin)

SMILES for HMDB0033185 (Anigorootin)

INCHI for HMDB0033185 (Anigorootin)

Structure for HMDB0033185 (Anigorootin)

3D Structure for HMDB0033185 (Anigorootin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra