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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:30:43 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039144

Secondary Accession Numbers

HMDB39144

Metabolite Identification

Common Name

[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol

Description

[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol has been detected, but not quantified in, fruits. This could make [4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol.

Structure

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


  Mrv0541 05061310532D          

 61 69  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 O   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
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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 17  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  3  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 16  1  0  0  0  0
 29 14  2  0  0  0  0
 30 24  2  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  2  0  0  0  0
 33 27  1  0  0  0  0
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 60 42  1  0  0  0  0
 60 44  1  0  0  0  0
 61 43  1  0  0  0  0
 61 45  1  0  0  0  0
M  END

HMDB0039144
     RDKit          3D
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'...
 99107  0  0  0  0  0  0  0  0999 V2000
    4.9385    5.1615   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    3.7660   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    3.0068   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    1.6359   -2.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    0.9980   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239   -0.4777   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.8217   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -0.5422    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.3882    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.0744    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    0.0963    2.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    0.0668    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.0985    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.0376    3.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.4126    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.6206    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4086    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    1.7600    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.3662    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    2.6239    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.2062    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    3.0358    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.8578    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    0.3551    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    0.3796    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    0.3162    2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    0.3171    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.2564    3.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157    0.2527    3.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9319    0.3198    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    0.3863    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7733    1.7546   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    0.8733   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175    1.3475   -3.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    2.6946   -4.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1192    3.0914   -5.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411    3.5643   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4863   -0.6686   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -1.7651    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.1367   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131   -1.1837   -2.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.7834   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    3.1719   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    5.6632   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    3.5093   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    1.0564   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.9112   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    0.0207    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.3133    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.3292    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.8549    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.8841    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    3.7149    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    4.0480   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.7688   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.2781    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.2155    4.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865    0.1874    4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    0.3358    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    2.3707   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500   -0.1576   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.6716   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810    3.3793   -5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    4.6038   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    3.8039   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    1.5803   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -0.2506   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.0533    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -3.7024   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -6.0798   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -7.8610    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -6.3287    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
HMDB0039144

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H

> <INCHI_KEY>
PXMVHFKJSCHILV-UHFFFAOYSA-N

> <FORMULA>
C45H38O16

> <MOLECULAR_WEIGHT>
834.7736

> <EXACT_MASS>
834.215985168

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
82.37131204998909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.428082829999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.111732606371255

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711834787823767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.707124480780995

> <JCHEM_POLAR_SURFACE_AREA>
290.68

> <JCHEM_REFRACTIVITY>
214.2811000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039144
     RDKit          3D
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'...
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   -1.7579   -7.6621    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -5.7559    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -4.4380    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.9621    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -1.8393   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -0.6686   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -1.7651    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.1367   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131   -1.1837   -2.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.7834   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    3.1719   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    5.6632   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    3.5093   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4196    0.3133    3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1851    3.7149    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    4.0480   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.7688   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.2781    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.2155    4.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865    0.1874    4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362    0.3358    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    2.3707   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500   -0.1576   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.6716   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810    3.3793   -5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    4.6038   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    3.8039   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    1.5803   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -0.2506   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.0533    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -3.7024   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -6.0798   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -7.8610    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -6.3287    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -4.0751    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.6971    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -2.5684   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.1391   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -2.0689    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -2.2196   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.8270   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.3771   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    3.8037   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.866   5.999   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.199   1.379   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7   17                                                       
CONECT    2    8   17                                                       
CONECT    3    9   18                                                       
CONECT    4   10   18                                                       
CONECT    5   11   19                                                       
CONECT    6   12   19                                                       
CONECT    7    1   20                                                       
CONECT    8    2   20                                                       
CONECT    9    3   21                                                       
CONECT   10    4   21                                                       
CONECT   11    5   22                                                       
CONECT   12    6   22                                                       
CONECT   13   23   24                                                       
CONECT   14   23   29                                                       
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17    1    2   41                                                  
CONECT   18    3    4   42                                                  
CONECT   19    5    6   43                                                  
CONECT   20    7    8   46                                                  
CONECT   21    9   10   47                                                  
CONECT   22   11   12   48                                                  
CONECT   23   13   14   49                                                  
CONECT   24   13   30   50                                                  
CONECT   25   15   31   51                                                  
CONECT   26   15   32   52                                                  
CONECT   27   16   33   53                                                  
CONECT   28   16   34   54                                                  
CONECT   29   14   30   59                                                  
CONECT   30   24   29   35                                                  
CONECT   31   25   35   44                                                  
CONECT   32   26   36   44                                                  
CONECT   33   27   36   45                                                  
CONECT   34   28   37   45                                                  
CONECT   35   30   31   38                                                  
CONECT   36   32   33   39                                                  
CONECT   37   34   40   55                                                  
CONECT   38   35   41   56                                                  
CONECT   39   36   42   57                                                  
CONECT   40   37   43   58                                                  
CONECT   41   17   38   59                                                  
CONECT   42   18   39   60                                                  
CONECT   43   19   40   61                                                  
CONECT   44   31   32   60                                                  
CONECT   45   33   34   61                                                  
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   29   41                                                       
CONECT   60   42   44                                                       
CONECT   61   43   45                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0039144
HETATM    1  O1  UNL     1       4.938   5.161  -2.095  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.805   3.766  -2.082  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.943   3.007  -2.305  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.838   1.636  -2.301  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.648   0.998  -2.077  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.524  -0.478  -2.019  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.723  -0.822  -0.887  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.147  -0.542   0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.483  -0.388   0.614  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.930  -0.074   1.896  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.306   0.096   2.127  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.009   0.067   2.913  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.692  -0.099   2.662  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.774   0.038   3.720  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.164  -0.413   1.382  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.762  -0.621   1.202  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.824   0.409   0.786  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.078   1.760   0.735  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.291   2.366   0.897  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.009   2.624   0.495  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.283   2.206   0.317  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.395   3.036   0.118  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.556   0.858   0.356  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.945   0.355   0.218  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.753   0.380   1.412  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.212   0.316   2.698  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.827   0.317   2.802  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.006   0.256   3.818  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.416   0.253   3.760  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.184   0.188   4.868  1.00  0.00           O  
HETATM   31  C23 UNL     1      -5.932   0.320   2.484  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.162   0.386   1.359  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.690   0.475   0.079  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.995   1.392  -0.787  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.773   1.755  -1.980  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.569   0.873  -2.714  1.00  0.00           C  
HETATM   37  C28 UNL     1      -7.317   1.348  -3.771  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.323   2.695  -4.159  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.119   3.091  -5.226  1.00  0.00           O  
HETATM   40  C30 UNL     1      -6.541   3.564  -3.448  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.786   3.067  -2.373  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.636   0.849  -1.016  1.00  0.00           C  
HETATM   43  O11 UNL     1      -3.812  -0.180  -1.984  1.00  0.00           O  
HETATM   44  C33 UNL     1      -0.501  -0.032   0.586  1.00  0.00           C  
HETATM   45  O12 UNL     1      -0.801  -1.391   0.609  1.00  0.00           O  
HETATM   46  C34 UNL     1       0.081  -2.306   1.209  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.330  -3.699   0.998  1.00  0.00           C  
HETATM   48  C36 UNL     1      -0.625  -4.302  -0.170  1.00  0.00           C  
HETATM   49  C37 UNL     1      -1.095  -5.615  -0.293  1.00  0.00           C  
HETATM   50  C38 UNL     1      -1.270  -6.352   0.923  1.00  0.00           C  
HETATM   51  O13 UNL     1      -1.758  -7.662   0.767  1.00  0.00           O  
HETATM   52  C39 UNL     1      -0.971  -5.756   2.061  1.00  0.00           C  
HETATM   53  C40 UNL     1      -0.499  -4.438   2.194  1.00  0.00           C  
HETATM   54  C41 UNL     1       1.420  -1.962   0.548  1.00  0.00           C  
HETATM   55  O14 UNL     1       1.130  -1.839  -0.806  1.00  0.00           O  
HETATM   56  C42 UNL     1       6.486  -0.669  -0.445  1.00  0.00           C  
HETATM   57  O15 UNL     1       7.244  -1.765   0.082  1.00  0.00           O  
HETATM   58  C43 UNL     1       5.861  -1.137  -1.716  1.00  0.00           C  
HETATM   59  O16 UNL     1       6.713  -1.184  -2.785  1.00  0.00           O  
HETATM   60  C44 UNL     1       3.514   1.783  -1.854  1.00  0.00           C  
HETATM   61  C45 UNL     1       3.597   3.172  -1.860  1.00  0.00           C  
HETATM   62  H1  UNL     1       5.171   5.663  -1.229  1.00  0.00           H  
HETATM   63  H2  UNL     1       6.906   3.509  -2.479  1.00  0.00           H  
HETATM   64  H3  UNL     1       6.715   1.056  -2.510  1.00  0.00           H  
HETATM   65  H4  UNL     1       4.133  -0.911  -2.935  1.00  0.00           H  
HETATM   66  H5  UNL     1       7.925   0.021   1.314  1.00  0.00           H  
HETATM   67  H6  UNL     1       5.420   0.313   3.887  1.00  0.00           H  
HETATM   68  H7  UNL     1       3.103   0.329   4.658  1.00  0.00           H  
HETATM   69  H8  UNL     1       1.380  -0.855   2.306  1.00  0.00           H  
HETATM   70  H9  UNL     1       3.139   1.884   0.984  1.00  0.00           H  
HETATM   71  H10 UNL     1       0.185   3.715   0.451  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.244   4.048  -0.021  1.00  0.00           H  
HETATM   73  H12 UNL     1      -2.788  -0.769  -0.014  1.00  0.00           H  
HETATM   74  H13 UNL     1      -1.358   0.278   3.699  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.580   0.216   4.819  1.00  0.00           H  
HETATM   76  H15 UNL     1      -7.186   0.187   4.902  1.00  0.00           H  
HETATM   77  H16 UNL     1      -7.036   0.336   2.368  1.00  0.00           H  
HETATM   78  H17 UNL     1      -4.958   2.371  -0.188  1.00  0.00           H  
HETATM   79  H18 UNL     1      -6.550  -0.158  -2.415  1.00  0.00           H  
HETATM   80  H19 UNL     1      -7.918   0.672  -4.329  1.00  0.00           H  
HETATM   81  H20 UNL     1      -9.081   3.379  -5.012  1.00  0.00           H  
HETATM   82  H21 UNL     1      -6.494   4.604  -3.684  1.00  0.00           H  
HETATM   83  H22 UNL     1      -5.174   3.804  -1.832  1.00  0.00           H  
HETATM   84  H23 UNL     1      -2.978   1.580  -1.580  1.00  0.00           H  
HETATM   85  H24 UNL     1      -2.981  -0.251  -2.537  1.00  0.00           H  
HETATM   86  H25 UNL     1       0.214  -2.053   2.301  1.00  0.00           H  
HETATM   87  H26 UNL     1      -0.477  -3.702  -1.075  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.317  -6.080  -1.199  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.732  -7.861   0.780  1.00  0.00           H  
HETATM   90  H29 UNL     1      -1.091  -6.329   3.022  1.00  0.00           H  
HETATM   91  H30 UNL     1      -0.286  -4.075   3.153  1.00  0.00           H  
HETATM   92  H31 UNL     1       2.193  -2.697   0.705  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.595  -2.568  -1.295  1.00  0.00           H  
HETATM   94  H33 UNL     1       7.195   0.139  -0.521  1.00  0.00           H  
HETATM   95  H34 UNL     1       6.879  -2.069   0.950  1.00  0.00           H  
HETATM   96  H35 UNL     1       5.578  -2.220  -1.519  1.00  0.00           H  
HETATM   97  H36 UNL     1       6.399  -1.827  -3.477  1.00  0.00           H  
HETATM   98  H37 UNL     1       2.534   1.377  -1.666  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.730   3.804  -1.707  1.00  0.00           H  
CONECT    1    2   62
CONECT    2    3    3   61
CONECT    3    4   63
CONECT    4    5    5   64
CONECT    5    6   60
CONECT    6    7   58   65
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   56
CONECT   10   11   12   12
CONECT   11   66
CONECT   12   13   67
CONECT   13   14   15   15
CONECT   14   68
CONECT   15   16
CONECT   16   17   54   69
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   70
CONECT   20   21   21   71
CONECT   21   22   23
CONECT   22   72
CONECT   23   24   44   44
CONECT   24   25   42   73
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   74
CONECT   28   29   29   75
CONECT   29   30   31
CONECT   30   76
CONECT   31   32   32   77
CONECT   32   33
CONECT   33   34
CONECT   34   35   42   78
CONECT   35   36   36   41
CONECT   36   37   79
CONECT   37   38   38   80
CONECT   38   39   40
CONECT   39   81
CONECT   40   41   41   82
CONECT   41   83
CONECT   42   43   84
CONECT   43   85
CONECT   44   45
CONECT   45   46
CONECT   46   47   54   86
CONECT   47   48   48   53
CONECT   48   49   87
CONECT   49   50   50   88
CONECT   50   51   52
CONECT   51   89
CONECT   52   53   53   90
CONECT   53   91
CONECT   54   55   92
CONECT   55   93
CONECT   56   57   58   94
CONECT   57   95
CONECT   58   59   96
CONECT   59   97
CONECT   60   61   61   98
CONECT   61   99
END

HMDB0039144
     RDKit          3D
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'...
 99107  0  0  0  0  0  0  0  0999 V2000
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 52 90  1  0
 53 91  1  0
 54 92  1  0
 55 93  1  0
 56 94  1  0
 57 95  1  0
 58 96  1  0
 59 97  1  0
 60 98  1  0
 61 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan	HMDB
[4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol, 8ci	HMDB

Chemical Formula

C₄₅H₃₈O₁₆

Average Molecular Weight

834.7736

Monoisotopic Molecular Weight

834.215985168

IUPAC Name

2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

Traditional Name

CAS Registry Number

25713-96-6

SMILES

OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H

InChI Key

PXMVHFKJSCHILV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Leucoanthocyanidin-skeleton
Flavan-3-ol
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039144)
Cell membrane (HMDB: HMDB0039144)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039144)

Source

Exogenous

Exogenous (HMDB: HMDB0039144)

Food

Food (HMDB: HMDB0039144)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039144)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039144)

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	0.28 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	3.93	ALOGPS
logP	4.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	214.28 m³·mol⁻¹	ChemAxon
Polarizability	82.37 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	306.094	30932474
DeepCCS	[M+Na]+	280.383	30932474
AllCCS	[M+H]+	282.1	32859911
AllCCS	[M+H-H2O]+	281.8	32859911
AllCCS	[M+NH4]+	282.3	32859911
AllCCS	[M+Na]+	282.3	32859911
AllCCS	[M-H]-	271.9	32859911
AllCCS	[M+Na-2H]-	276.3	32859911
AllCCS	[M+HCOO]-	281.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.33 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8869 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	127.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1554.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	137.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	143.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	597.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	460.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	931.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	752.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	463.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1225.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	356.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	266.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol	OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1	9991.1	Standard polar	33892256
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol	OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1	4990.5	Standard non polar	33892256
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol	OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1	8663.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOF	splash10-00kr-0010016090-3ffe7db32b8cd72a4e94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOF	splash10-004i-0101059420-5cb77cd022472443b4df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOF	splash10-00c0-0201094110-00dd1485358364b4d186	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOF	splash10-001i-0110011190-be866cb53decf541f2cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOF	splash10-00dr-0591150530-7fdbc8582093afbde431	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOF	splash10-00fr-1972000000-3766f63a61c4d2f8c560	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOF	splash10-000i-0000010090-e608ea0c444f6cc01c10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOF	splash10-000j-0210034790-f4e0da4de6548fc9e682	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOF	splash10-0pvj-1901005340-9b32ca463f73a45aa386	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOF	splash10-001i-0000000090-c03734789da504307c04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOF	splash10-001i-0000011390-9512d0ac5c8ac69a59b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOF	splash10-014j-0320059350-6db685e727e98012a14f	2021-09-25	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

FDB018664

KNApSAcK ID

C00009065

Chemspider ID

35014751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752563

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874651

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 [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol (HMDB0039144)

MOL for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

3D MOL for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

3D SDF for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

3D-SDF for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

PDB for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

3D PDB for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

SMILES for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

INCHI for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

Structure for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

3D Structure for HMDB0039144 ([4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra