Hmdb loader

Showing metabocard for Avenacin A1 (HMDB0034548)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:10 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034548
Secondary Accession Numbers
  • HMDB34548
Metabolite Identification
Common NameAvenacin A1
DescriptionAvenacin A1 belongs to the class of inorganic compounds known as alkali metal sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, and in which the heaviest atom not in an oxoanion is an alkali metal. Avenacin A1 is a strong basic compound (based on its pKa). Outside of the human body, avenacin A1 has been detected, but not quantified in, cereals and cereal products and oats. This could make avenacin A1 a potential biomarker for the consumption of these foods.
Structure
Data?1563862579
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034548 (Avenacin A1)


  Mrv0541 02241216572D          

 77 86  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034548 (Avenacin A1)

HMDB0034548
     RDKit          3D
Avenacin A1
160169  0  0  0  0  0  0  0  0999 V2000
   13.4236    5.2417    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0591    3.9556    0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2595    2.7883    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    2.8517    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028    1.7148    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700    0.4650    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905   -0.7461   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034548 (Avenacin A1)


  Mrv0541 02241216572D          

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    7.5393    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    3.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034548

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3

> <INCHI_KEY>
CEZSTVGNCDXFGA-UHFFFAOYSA-N

> <FORMULA>
C55H83NO21

> <MOLECULAR_WEIGHT>
1094.2416

> <EXACT_MASS>
1093.545758723

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
117.59198631839372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.30386422499999877

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359977431832473

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.874772108792705

> <JCHEM_PKA_STRONGEST_BASIC>
3.129517793590077

> <JCHEM_POLAR_SURFACE_AREA>
345.8399999999999

> <JCHEM_REFRACTIVITY>
267.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034548 (Avenacin A1)

HMDB0034548
     RDKit          3D
Avenacin A1
160169  0  0  0  0  0  0  0  0999 V2000
   13.4236    5.2417    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0591    3.9556    0.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2595    2.7883    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    2.8517    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1028    1.7148    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700    0.4650    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905   -0.7461   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4927   -1.8487   -0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190   -0.7929   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639   -2.0072   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -2.3583    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -1.6458    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.2278    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -2.2960    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -1.7300    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -1.5681    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.9247    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.5555    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.6460    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.1476    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.8905    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    0.4016    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.7168    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    0.0764    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.2316    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    2.5436    2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.3577   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.3971    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.1922   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.3992   -1.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051    0.3486   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830    0.9344   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401    1.9351   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    1.5892   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0704    2.5112   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5111    3.7627   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2662    4.7725   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0810    4.4229    1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6357    4.0317   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937    4.0457   -3.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841    2.9907   -3.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5656    3.2733   -4.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8783    1.6075   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212    1.3653   -3.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747    1.4286    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    2.4877    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476    0.3007    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626   -0.8194    0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8114   -1.3598    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -2.6237    2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -3.4735    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   -4.9306    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -5.7475    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661   -3.1432    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7956   -2.6024   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9122   -2.3193    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9195   -3.1199    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2545   -1.5531    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -2.3770    3.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.3277   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.6370   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    0.3308   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.6355   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.0330   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.8558   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.0423   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.1062   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.1155   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -1.8478   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -3.2218   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.5741   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -1.8814   -1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007   -3.1752   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   -0.8352   -2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -1.0490   -3.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0519    0.4128    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    1.5332    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9819    5.3299    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1401    6.0789    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464    5.3568   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0847    3.8979    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899    3.8135    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    1.7868    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -2.8076   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -3.4460    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -2.0236    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828    0.4998    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732   -0.0378    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658    0.0376    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -2.0787    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -3.4035    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.8294    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -2.4862    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -3.7501    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -3.0608    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -3.1724   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.6015    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.7607    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.6594    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171   -2.2283    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.7139    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.9616    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7021    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    1.1940    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.9883    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.5978    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.4560    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.8553    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    2.4581    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    3.5317    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4275    3.7479   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8964    5.7928   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1498    3.4633    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1260    5.0242   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376    4.6228   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5165    2.9947   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2604    4.2134   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7133    0.8778   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0663    1.8064   -3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4200    1.7053    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    3.0253    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    0.6333    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.7742    2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930   -3.4365    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -5.2394    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027   -5.0647    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -5.5531   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053   -4.1160    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138   -3.2805   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4826   -1.5828    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546   -2.6006    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7846   -0.6329    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6930   -3.2565    3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    0.2585   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.3026   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.6569   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.5905   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.8947   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    2.4461   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.4869   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.9214   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -0.1953   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.7335   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -1.2897   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -3.7887   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -0.4756   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -2.0761   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986   -4.0610   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -3.1581   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416   -3.1025   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116    0.1607   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5628   -0.5406   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9241    1.5053    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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 73155  1  0
 73156  1  0
 73157  1  0
 74158  1  0
 76159  1  0
 77160  1  0
M  END
Download

PDB for HMDB0034548 (Avenacin A1)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.721  -0.738   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.057  -1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.395  -0.738   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.395   0.811   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.037   3.880   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.380   3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.705   3.880   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.705   5.423   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.037   0.811   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.380   1.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.721   0.811   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.057   1.573   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.031   3.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.377   3.880   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.377   5.423   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.154  -3.777   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -11.487  -3.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.861  -3.705   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.861  -5.246   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -16.742  -1.280   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -15.409  -0.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.114  -1.350   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -12.758  -0.566   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.392  -1.494   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.066  -0.738   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.723  -1.494   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.723  -3.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.395  -3.800   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.057  -3.035   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.721  -3.815   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.401  -3.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.401  -1.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.057  -0.738   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.714  -1.509   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.714   0.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.114  -2.888   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -15.471  -3.672   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.062  -5.013   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.057  -3.815   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.079  -5.013   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.531  -6.495   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.714  -3.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.611  -3.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.937  -3.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.937  -1.542   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.611  -0.754   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.611   0.777   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.957   1.553   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.300   0.777   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.300   2.323   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.280  -2.318   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.280  -0.754   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.626  -1.542   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.949  -0.777   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.949   0.754   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.295  -0.024   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.295   1.530   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.295   3.058   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.641   3.836   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.984   3.058   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.984   1.506   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.974   5.010   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.969   3.836   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.991   5.010   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.443   6.495   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.647   3.058   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.626   1.530   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.784   2.665   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.310   3.836   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.658   2.930   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.994   3.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.073   5.241   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.740   6.012   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.392   5.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.707  -2.888   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      15.427   5.976   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      16.742   5.169   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   10                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    6    9   11                                                  
CONECT   11    1   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    7   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   24                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   17   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26    3   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    2   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42   46                                             
CONECT   35   34                                                            
CONECT   36   18   22   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   31   38   40   42                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   34   39   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   52   75                                             
CONECT   46   34   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   50   52   67                                             
CONECT   50   48   49                                                       
CONECT   51   52                                                            
CONECT   52   45   49   51   53                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   67                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   69                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   58   62   64   66                                             
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   63   67                                                       
CONECT   67   49   55   66   68                                             
CONECT   68   67                                                            
CONECT   69   60   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   76                                                  
CONECT   73   72   74                                                       
CONECT   74   69   73                                                       
CONECT   75   45                                                            
CONECT   76   72   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  172    0
END
Download

3D PDB for HMDB0034548 (Avenacin A1)

COMPND    HMDB0034548
HETATM    1  C1  UNL     1      13.424   5.242   0.617  1.00  0.00           C  
HETATM    2  N1  UNL     1      14.059   3.956   0.482  1.00  0.00           N  
HETATM    3  C2  UNL     1      13.259   2.788   0.345  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.887   2.852   0.347  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.103   1.715   0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1      11.670   0.465   0.068  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.890  -0.746  -0.088  1.00  0.00           C  
HETATM    8  O1  UNL     1      11.493  -1.849  -0.214  1.00  0.00           O  
HETATM    9  O2  UNL     1       9.519  -0.793  -0.113  1.00  0.00           O  
HETATM   10  C7  UNL     1       8.764  -2.007  -0.277  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.937  -2.358   0.893  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.607  -1.646   0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.889  -0.228   1.355  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.742  -2.296   2.018  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.364  -1.730   2.095  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.660  -1.568   0.765  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.145  -2.925   0.360  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.535  -0.555   0.964  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.202   0.646   1.672  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.602  -1.148   1.951  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.144  -0.891   1.685  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.105   0.402   0.964  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.563   0.717   0.998  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.140   0.076   2.274  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.708   2.232   1.308  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.127   2.544   2.535  1.00  0.00           O  
HETATM   27  C23 UNL     1      -2.375   0.358  -0.176  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.522  -0.397   0.110  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.699   0.192  -0.234  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.292  -0.399  -1.364  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.305   0.349  -1.901  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.283   0.934  -0.946  1.00  0.00           C  
HETATM   33  O6  UNL     1      -8.040   1.935  -1.565  1.00  0.00           O  
HETATM   34  C27 UNL     1      -9.366   1.589  -1.602  1.00  0.00           C  
HETATM   35  O7  UNL     1     -10.070   2.511  -0.789  1.00  0.00           O  
HETATM   36  C28 UNL     1      -9.511   3.763  -1.093  1.00  0.00           C  
HETATM   37  C29 UNL     1     -10.266   4.773  -0.259  1.00  0.00           C  
HETATM   38  O8  UNL     1     -10.081   4.423   1.084  1.00  0.00           O  
HETATM   39  C30 UNL     1      -9.636   4.032  -2.560  1.00  0.00           C  
HETATM   40  O9  UNL     1      -8.394   4.046  -3.210  1.00  0.00           O  
HETATM   41  C31 UNL     1     -10.484   2.991  -3.229  1.00  0.00           C  
HETATM   42  O10 UNL     1     -10.566   3.273  -4.579  1.00  0.00           O  
HETATM   43  C32 UNL     1      -9.878   1.608  -3.009  1.00  0.00           C  
HETATM   44  O11 UNL     1      -8.921   1.365  -3.966  1.00  0.00           O  
HETATM   45  C33 UNL     1      -6.675   1.429   0.341  1.00  0.00           C  
HETATM   46  O12 UNL     1      -5.830   2.488   0.006  1.00  0.00           O  
HETATM   47  C34 UNL     1      -5.748   0.301   0.838  1.00  0.00           C  
HETATM   48  O13 UNL     1      -6.563  -0.819   0.890  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.811  -1.360   2.102  1.00  0.00           C  
HETATM   50  O14 UNL     1      -6.223  -2.624   2.141  1.00  0.00           O  
HETATM   51  C36 UNL     1      -6.670  -3.474   1.174  1.00  0.00           C  
HETATM   52  C37 UNL     1      -6.657  -4.931   1.613  1.00  0.00           C  
HETATM   53  O15 UNL     1      -7.131  -5.748   0.583  1.00  0.00           O  
HETATM   54  C38 UNL     1      -7.966  -3.143   0.538  1.00  0.00           C  
HETATM   55  O16 UNL     1      -7.796  -2.602  -0.762  1.00  0.00           O  
HETATM   56  C39 UNL     1      -8.912  -2.319   1.348  1.00  0.00           C  
HETATM   57  O17 UNL     1      -9.920  -3.120   1.935  1.00  0.00           O  
HETATM   58  C40 UNL     1      -8.254  -1.553   2.449  1.00  0.00           C  
HETATM   59  O18 UNL     1      -8.286  -2.377   3.597  1.00  0.00           O  
HETATM   60  C41 UNL     1      -1.704  -0.328  -1.316  1.00  0.00           C  
HETATM   61  C42 UNL     1      -0.284  -0.637  -1.211  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.533   0.331  -0.375  1.00  0.00           C  
HETATM   63  C44 UNL     1       0.451   1.636  -1.155  1.00  0.00           C  
HETATM   64  C45 UNL     1       1.965  -0.033  -0.308  1.00  0.00           C  
HETATM   65  C46 UNL     1       2.391  -0.856  -1.546  1.00  0.00           C  
HETATM   66  C47 UNL     1       3.866  -1.042  -1.585  1.00  0.00           C  
HETATM   67  O19 UNL     1       4.534   0.106  -0.916  1.00  0.00           O  
HETATM   68  C48 UNL     1       4.567  -1.116  -0.317  1.00  0.00           C  
HETATM   69  C49 UNL     1       5.897  -1.848  -0.328  1.00  0.00           C  
HETATM   70  O20 UNL     1       5.567  -3.222  -0.358  1.00  0.00           O  
HETATM   71  C50 UNL     1       6.640  -1.574  -1.574  1.00  0.00           C  
HETATM   72  C51 UNL     1       8.083  -1.881  -1.600  1.00  0.00           C  
HETATM   73  C52 UNL     1       8.301  -3.175  -2.370  1.00  0.00           C  
HETATM   74  C53 UNL     1       8.762  -0.835  -2.468  1.00  0.00           C  
HETATM   75  O21 UNL     1       9.725  -1.049  -3.141  1.00  0.00           O  
HETATM   76  C54 UNL     1      13.052   0.413   0.068  1.00  0.00           C  
HETATM   77  C55 UNL     1      13.841   1.533   0.202  1.00  0.00           C  
HETATM   78  H1  UNL     1      12.982   5.330   1.633  1.00  0.00           H  
HETATM   79  H2  UNL     1      14.140   6.079   0.525  1.00  0.00           H  
HETATM   80  H3  UNL     1      12.646   5.357  -0.172  1.00  0.00           H  
HETATM   81  H4  UNL     1      15.085   3.898   0.485  1.00  0.00           H  
HETATM   82  H5  UNL     1      11.390   3.814   0.457  1.00  0.00           H  
HETATM   83  H6  UNL     1      10.035   1.787   0.214  1.00  0.00           H  
HETATM   84  H7  UNL     1       9.563  -2.808  -0.361  1.00  0.00           H  
HETATM   85  H8  UNL     1       7.796  -3.446   1.044  1.00  0.00           H  
HETATM   86  H9  UNL     1       8.479  -2.024   1.830  1.00  0.00           H  
HETATM   87  H10 UNL     1       6.483   0.500   0.592  1.00  0.00           H  
HETATM   88  H11 UNL     1       7.973  -0.038   1.560  1.00  0.00           H  
HETATM   89  H12 UNL     1       6.366   0.038   2.301  1.00  0.00           H  
HETATM   90  H13 UNL     1       6.242  -2.079   2.990  1.00  0.00           H  
HETATM   91  H14 UNL     1       5.733  -3.404   1.912  1.00  0.00           H  
HETATM   92  H15 UNL     1       4.349  -0.829   2.729  1.00  0.00           H  
HETATM   93  H16 UNL     1       3.743  -2.486   2.665  1.00  0.00           H  
HETATM   94  H17 UNL     1       3.607  -3.750   0.935  1.00  0.00           H  
HETATM   95  H18 UNL     1       2.053  -3.061   0.425  1.00  0.00           H  
HETATM   96  H19 UNL     1       3.360  -3.172  -0.724  1.00  0.00           H  
HETATM   97  H20 UNL     1       2.726   1.602   1.281  1.00  0.00           H  
HETATM   98  H21 UNL     1       4.250   0.761   1.437  1.00  0.00           H  
HETATM   99  H22 UNL     1       3.011   0.659   2.746  1.00  0.00           H  
HETATM  100  H23 UNL     1       1.717  -2.228   2.167  1.00  0.00           H  
HETATM  101  H24 UNL     1       1.855  -0.714   2.971  1.00  0.00           H  
HETATM  102  H25 UNL     1      -0.350  -0.962   2.689  1.00  0.00           H  
HETATM  103  H26 UNL     1      -0.332  -1.702   1.106  1.00  0.00           H  
HETATM  104  H27 UNL     1       0.389   1.194   1.620  1.00  0.00           H  
HETATM  105  H28 UNL     1      -2.288  -0.988   2.204  1.00  0.00           H  
HETATM  106  H29 UNL     1      -3.142   0.598   2.384  1.00  0.00           H  
HETATM  107  H30 UNL     1      -1.604   0.456   3.175  1.00  0.00           H  
HETATM  108  H31 UNL     1      -1.236   2.855   0.550  1.00  0.00           H  
HETATM  109  H32 UNL     1      -2.802   2.458   1.437  1.00  0.00           H  
HETATM  110  H33 UNL     1      -1.114   3.532   2.575  1.00  0.00           H  
HETATM  111  H34 UNL     1      -2.812   1.320  -0.595  1.00  0.00           H  
HETATM  112  H35 UNL     1      -4.482   1.220  -0.595  1.00  0.00           H  
HETATM  113  H36 UNL     1      -6.781  -0.239  -2.711  1.00  0.00           H  
HETATM  114  H37 UNL     1      -5.806   1.213  -2.432  1.00  0.00           H  
HETATM  115  H38 UNL     1      -7.992   0.132  -0.658  1.00  0.00           H  
HETATM  116  H39 UNL     1      -9.587   0.605  -1.153  1.00  0.00           H  
HETATM  117  H40 UNL     1      -8.428   3.748  -0.844  1.00  0.00           H  
HETATM  118  H41 UNL     1     -11.346   4.643  -0.475  1.00  0.00           H  
HETATM  119  H42 UNL     1      -9.896   5.793  -0.473  1.00  0.00           H  
HETATM  120  H43 UNL     1     -10.150   3.463   1.215  1.00  0.00           H  
HETATM  121  H44 UNL     1     -10.126   5.024  -2.713  1.00  0.00           H  
HETATM  122  H45 UNL     1      -7.738   4.623  -2.743  1.00  0.00           H  
HETATM  123  H46 UNL     1     -11.516   2.995  -2.787  1.00  0.00           H  
HETATM  124  H47 UNL     1     -10.260   4.213  -4.760  1.00  0.00           H  
HETATM  125  H48 UNL     1     -10.713   0.878  -3.165  1.00  0.00           H  
HETATM  126  H49 UNL     1      -8.066   1.806  -3.776  1.00  0.00           H  
HETATM  127  H50 UNL     1      -7.420   1.705   1.083  1.00  0.00           H  
HETATM  128  H51 UNL     1      -5.570   3.025   0.783  1.00  0.00           H  
HETATM  129  H52 UNL     1      -5.382   0.633   1.799  1.00  0.00           H  
HETATM  130  H53 UNL     1      -6.306  -0.774   2.895  1.00  0.00           H  
HETATM  131  H54 UNL     1      -5.893  -3.436   0.348  1.00  0.00           H  
HETATM  132  H55 UNL     1      -5.605  -5.239   1.782  1.00  0.00           H  
HETATM  133  H56 UNL     1      -7.303  -5.065   2.479  1.00  0.00           H  
HETATM  134  H57 UNL     1      -6.739  -5.553  -0.288  1.00  0.00           H  
HETATM  135  H58 UNL     1      -8.505  -4.116   0.329  1.00  0.00           H  
HETATM  136  H59 UNL     1      -7.414  -3.281  -1.373  1.00  0.00           H  
HETATM  137  H60 UNL     1      -9.483  -1.583   0.721  1.00  0.00           H  
HETATM  138  H61 UNL     1     -10.755  -2.601   2.052  1.00  0.00           H  
HETATM  139  H62 UNL     1      -8.785  -0.633   2.730  1.00  0.00           H  
HETATM  140  H63 UNL     1      -8.693  -3.256   3.416  1.00  0.00           H  
HETATM  141  H64 UNL     1      -1.883   0.259  -2.244  1.00  0.00           H  
HETATM  142  H65 UNL     1      -2.238  -1.303  -1.546  1.00  0.00           H  
HETATM  143  H66 UNL     1      -0.049  -1.657  -0.860  1.00  0.00           H  
HETATM  144  H67 UNL     1       0.194  -0.590  -2.240  1.00  0.00           H  
HETATM  145  H68 UNL     1      -0.524   1.895  -1.511  1.00  0.00           H  
HETATM  146  H69 UNL     1       0.852   2.446  -0.520  1.00  0.00           H  
HETATM  147  H70 UNL     1       1.092   1.487  -2.073  1.00  0.00           H  
HETATM  148  H71 UNL     1       2.544   0.921  -0.542  1.00  0.00           H  
HETATM  149  H72 UNL     1       2.164  -0.195  -2.441  1.00  0.00           H  
HETATM  150  H73 UNL     1       1.778  -1.733  -1.710  1.00  0.00           H  
HETATM  151  H74 UNL     1       4.285  -1.290  -2.562  1.00  0.00           H  
HETATM  152  H75 UNL     1       6.341  -3.789  -0.288  1.00  0.00           H  
HETATM  153  H76 UNL     1       6.501  -0.476  -1.804  1.00  0.00           H  
HETATM  154  H77 UNL     1       6.157  -2.076  -2.461  1.00  0.00           H  
HETATM  155  H78 UNL     1       8.199  -4.061  -1.730  1.00  0.00           H  
HETATM  156  H79 UNL     1       7.590  -3.158  -3.225  1.00  0.00           H  
HETATM  157  H80 UNL     1       9.342  -3.103  -2.805  1.00  0.00           H  
HETATM  158  H81 UNL     1       8.312   0.161  -2.445  1.00  0.00           H  
HETATM  159  H82 UNL     1      13.563  -0.541  -0.041  1.00  0.00           H  
HETATM  160  H83 UNL     1      14.924   1.505   0.204  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   81
CONECT    3    4    4   77
CONECT    4    5   82
CONECT    5    6    6   83
CONECT    6    7   76
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   72   84
CONECT   11   12   85   86
CONECT   12   13   14   69
CONECT   13   87   88   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   18   68
CONECT   17   94   95   96
CONECT   18   19   20   64
CONECT   19   97   98   99
CONECT   20   21  100  101
CONECT   21   22  102  103
CONECT   22   23   62  104
CONECT   23   24   25   27
CONECT   24  105  106  107
CONECT   25   26  108  109
CONECT   26  110
CONECT   27   28   60  111
CONECT   28   29
CONECT   29   30   47  112
CONECT   30   31
CONECT   31   32  113  114
CONECT   32   33   45  115
CONECT   33   34
CONECT   34   35   43  116
CONECT   35   36
CONECT   36   37   39  117
CONECT   37   38  118  119
CONECT   38  120
CONECT   39   40   41  121
CONECT   40  122
CONECT   41   42   43  123
CONECT   42  124
CONECT   43   44  125
CONECT   44  126
CONECT   45   46   47  127
CONECT   46  128
CONECT   47   48  129
CONECT   48   49
CONECT   49   50   58  130
CONECT   50   51
CONECT   51   52   54  131
CONECT   52   53  132  133
CONECT   53  134
CONECT   54   55   56  135
CONECT   55  136
CONECT   56   57   58  137
CONECT   57  138
CONECT   58   59  139
CONECT   59  140
CONECT   60   61  141  142
CONECT   61   62  143  144
CONECT   62   63   64
CONECT   63  145  146  147
CONECT   64   65  148
CONECT   65   66  149  150
CONECT   66   67   68  151
CONECT   67   68
CONECT   68   69
CONECT   69   70   71
CONECT   70  152
CONECT   71   72  153  154
CONECT   72   73   74
CONECT   73  155  156  157
CONECT   74   75   75  158
CONECT   76   77   77  159
CONECT   77  160
END
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SMILES for HMDB0034548 (Avenacin A1)

CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O
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INCHI for HMDB0034548 (Avenacin A1)

InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-alHMDB
21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside]HMDB
21-Formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoic acidGenerator
Chemical FormulaC55H83NO21
Average Molecular Weight1094.2416
Monoisotopic Molecular Weight1093.545758723
IUPAC Name21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate
Traditional Name21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate
CAS Registry Number90547-90-3
SMILES
CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O
InChI Identifier
InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3
InChI KeyCEZSTVGNCDXFGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkali metal oxoanionic compounds
Sub ClassAlkali metal sulfites
Direct ParentAlkali metal sulfites
Alternative Parents
Substituents
  • Alkali metal sulfite
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point228 - 233 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0 solubleNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP1.23ALOGPS
logP-0.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)3.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area345.84 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity267.03 m³·mol⁻¹ChemAxon
Polarizability117.59 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-352.87930932474
DeepCCS[M+Na]+326.930932474
AllCCS[M+H]+333.732859911
AllCCS[M+H-H2O]+334.032859911
AllCCS[M+NH4]+333.432859911
AllCCS[M+Na]+333.332859911
AllCCS[M-H]-254.632859911
AllCCS[M+Na-2H]-260.732859911
AllCCS[M+HCOO]-267.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 10V, Positive-QTOFsplash10-03ni-5300006309-5911b02cd6c567431bd72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 20V, Positive-QTOFsplash10-0239-0300109606-91748b845143e4f247e62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 40V, Positive-QTOFsplash10-02u9-3810115904-c70e42ff6a59412137bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 10V, Negative-QTOFsplash10-03k9-8510005129-38da7d6ad11aca8dd8462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 20V, Negative-QTOFsplash10-03g0-6900006306-5cad021975f4fe4491b62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 40V, Negative-QTOFsplash10-004r-3900004100-b8981c270fe0b2a62d3d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 10V, Positive-QTOFsplash10-002f-9300113005-d1b4a1aee337cbf684652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 20V, Positive-QTOFsplash10-001l-6900042000-2c60eacc87e5f96421572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 40V, Positive-QTOFsplash10-053u-9800000000-b1805902d719a875b1682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 10V, Negative-QTOFsplash10-0006-9100000002-8816e60a09073150d31a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 20V, Negative-QTOFsplash10-0a4l-9200000002-4e00ae40b381a055d4682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avenacin A1 40V, Negative-QTOFsplash10-0536-9110000324-151a52955af08f4b6e232021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013053
KNApSAcK IDC00003502
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751579
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.