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Showing metabocard for Lipoteichoic acid (HMDB0254121)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:16:28 UTC
Update Date2021-10-01 22:32:15 UTC
HMDB IDHMDB0254121
Secondary Accession NumbersNone
Metabolite Identification
Common NameLipoteichoic acid
DescriptionLipoteichoic acid, also known as lipoteichoate or LTA-2, belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. Based on a literature review a significant number of articles have been published on Lipoteichoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lipoteichoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lipoteichoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254121 (Lipoteichoic acid)

  Mrv1652309112115162D          

 54 55  0  0  0  0            999 V2000
    8.5682   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995  -10.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -11.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -11.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1902  -12.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -14.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -16.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -16.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -15.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -15.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050  -16.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -15.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -17.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792  -16.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -17.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -18.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774  -19.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -19.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3884  -17.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5866  -20.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -19.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7663  -17.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -16.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -15.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -12.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -11.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -11.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -12.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -10.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  7  1  4  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254121 (Lipoteichoic acid)

HMDB0254121
     RDKit          3D
Lipoteichoic acid
124125  0  0  0  0  0  0  0  0999 V2000
   -2.2055    4.4589   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    3.9976   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    2.5081   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.1158   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.6406   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    0.3142   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -1.1908   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.9406   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7556    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1312    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.7915    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.2983    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.0063    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.4428    4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.7726    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.9861    3.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.0802    2.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.7876    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.2747    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.7032    2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.9459    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    4.8505    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    4.2763    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    5.7380    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    6.4190    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    7.9008    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    8.5226   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    8.3738   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.7812    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.2559   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.3948   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.6206   -1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.9297   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2249   -4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5660   -1.6886   -3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9417   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -2.9525   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -3.3196   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -3.2239   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -3.0922    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.7344    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.2744    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -4.8344    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -5.3641    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -5.6321   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -4.8568   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -5.5111   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -6.2823   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -6.9068   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -6.4629   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.5694   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.9206    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    5.2571   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.5827   -4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    4.8077   -5.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    4.5026   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3522   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.9263   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.2535   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    2.6048   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.4309   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    0.2121   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.1851   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.8231   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5426    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.3552    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.4793   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.8150   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.2380    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.8204    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -4.2694    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -3.1711    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.3323    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.8862    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8077    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.3462    5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1270    4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -2.5593    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.1706    5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.5093    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.2539    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.8967    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.6874    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    3.9276    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    5.9058    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    6.3014    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    5.9952    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    6.3358    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    8.0393    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    8.4329    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    9.6014   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    8.0404   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    7.3375   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    9.0025   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    8.8035    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.6519   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.2728    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.5990    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.1531   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8372   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3082   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.2933   -5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.1189   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.2454   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.4208   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.8486    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -2.2212    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287   -2.6959   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -3.4201    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8479   -4.0411    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -4.3283    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -5.2771    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -6.2385    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -6.5349   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -5.0511    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9889   -7.9148   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7405   -2.1665    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 17  1  0
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 48118  1  0
 49119  1  0
 51120  1  0
 51121  1  0
 51122  1  0
 53123  1  0
 54124  1  0
M  END
Download

3D SDF for HMDB0254121 (Lipoteichoic acid)

  Mrv1652309112115162D          

 54 55  0  0  0  0            999 V2000
    8.5682   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995  -10.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -11.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -11.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -12.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902  -12.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -14.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -16.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921  -16.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -15.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958  -15.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050  -16.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -15.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -17.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792  -16.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -17.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -18.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774  -19.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847  -19.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884  -17.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976  -18.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866  -20.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -19.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -18.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663  -17.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -16.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755  -15.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -12.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810  -11.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -11.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682  -12.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718  -10.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254121

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)

> <INCHI_KEY>
PANDRCFROUDETH-UHFFFAOYSA-N

> <FORMULA>
C39H70N2O13

> <MOLECULAR_WEIGHT>
774.99

> <EXACT_MASS>
774.487790322

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.50612727663975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.305807160333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.521382244317536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.981406628677197

> <JCHEM_PKA_STRONGEST_BASIC>
8.792464119308761

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999997

> <JCHEM_REFRACTIVITY>
198.84720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254121 (Lipoteichoic acid)

HMDB0254121
     RDKit          3D
Lipoteichoic acid
124125  0  0  0  0  0  0  0  0999 V2000
   -2.2055    4.4589   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    3.9976   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    2.5081   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.1158   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.6406   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    0.3142   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -1.1908   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.9406   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7556    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -3.1312    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.7915    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -1.2983    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.0063    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.4428    4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.7726    3.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.9861    3.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.0802    2.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.7876    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.2747    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    2.7032    2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    3.9459    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    4.8505    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    4.2763    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    5.7380    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    6.4190    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    7.9008    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    8.5226   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    8.3738   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.7812    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.2559   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.3948   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.6206   -1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.9297   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2249   -4.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.6347   -5.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.1293   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.6886   -3.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9417   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -2.9525   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -3.3196   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -3.2239   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -3.0922    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.7344    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.2744    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -4.8344    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -5.3641    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -5.6321   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -4.8568   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -5.5111   -1.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -6.2823   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -6.9068   -3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -6.4629   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.5694   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.9206    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964    5.2571   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.5827   -4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    4.8077   -5.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    4.5026   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3522   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.9263   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.2535   -3.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    2.6048   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.4309   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    0.2121   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.1851   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510    0.8231   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5426    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.3552    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.4793   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.8150   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.2380    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -2.8204    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -4.2694    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -3.1711    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.3323    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.8862    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8077    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.3462    5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1270    4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -2.5593    4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.1706    5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.5093    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.2539    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.8967    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.6874    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    3.9276    3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    5.9058    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    6.3014    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    5.9952    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    6.3358    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    8.0393    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    8.4329    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    9.6014   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    8.0404   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    7.3375   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    9.0025   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    8.8035    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.6519   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.2728    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -1.5990    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.1531   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8372   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3082   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.2933   -5.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.1189   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.2454   -3.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.4208   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.8486    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -2.2212    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287   -2.6959   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -3.4201    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -1.7251    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.0411    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -4.3283    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -5.2771    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -6.2385    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -6.5349   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -5.0511    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -5.4106   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -6.9365   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -7.9148   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -6.2557   -3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.3601   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -2.1665    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
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 12 13  1  0
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 15 16  2  0
 15 17  1  0
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 49119  1  0
 51120  1  0
 51121  1  0
 51122  1  0
 53123  1  0
 54124  1  0
M  END
Download

PDB for HMDB0254121 (Lipoteichoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      15.994  -5.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.624  -7.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.144  -7.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.775  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.295  -9.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.925 -11.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.445 -11.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.076 -13.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.596 -13.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.226 -15.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.966 -17.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.076 -18.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.706 -20.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.815 -21.295   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.295 -20.868   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.445 -22.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.555 -23.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.185 -25.353   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.295 -26.421   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.925 -27.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.035 -28.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.665 -30.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.185 -30.906   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.076 -29.838   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.445 -28.343   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.596 -30.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.486 -29.197   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.815 -32.401   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.775 -31.546   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.405 -33.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.514 -34.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.144 -35.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.665 -36.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.555 -34.963   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.925 -33.468   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.076 -35.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.295 -37.526   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      15.254 -36.672   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      15.994 -33.682   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.364 -32.187   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.254 -31.119   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.843 -31.760   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.514 -28.556   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.035 -23.431   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.405 -21.936   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.884 -21.509   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.994 -22.577   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.254 -20.014   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.734 -19.587   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.104 -18.092   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.583 -17.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.953 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.433 -15.743   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   22                                                            
CONECT   45   18   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END
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3D PDB for HMDB0254121 (Lipoteichoic acid)

COMPND    HMDB0254121
HETATM    1  C1  UNL     1      -2.206   4.459  -4.382  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.925   3.998  -3.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.105   2.508  -3.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.823   2.116  -1.828  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.028   0.641  -1.736  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.701   0.314  -0.415  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.942  -1.191  -0.314  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.684  -1.941  -0.451  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.125  -2.756   0.412  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.604  -3.131   1.730  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.761  -2.791   2.907  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.567  -1.298   3.105  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.797  -1.006   4.334  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.397  -1.443   4.454  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.572  -0.773   3.558  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.831  -0.986   3.708  1.00  0.00           O  
HETATM   17  O2  UNL     1       0.186   0.080   2.576  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.042   0.788   1.728  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.990   2.275   2.235  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.344   2.703   2.168  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.834   3.946   2.422  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.039   4.850   2.747  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.286   4.276   2.321  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.570   5.738   2.251  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.934   6.419   1.048  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.280   7.901   1.045  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.637   8.523  -0.166  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.124   8.374  -0.173  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.795   0.781   0.288  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.850  -0.256  -0.527  1.00  0.00           O  
HETATM   31  C26 UNL     1       0.170  -1.395  -0.453  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.404  -1.621  -1.791  1.00  0.00           O  
HETATM   33  C27 UNL     1       0.485  -0.930  -2.646  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.013  -1.225  -4.046  1.00  0.00           C  
HETATM   35  O7  UNL     1       0.762  -0.635  -5.033  1.00  0.00           O  
HETATM   36  C29 UNL     1       1.940  -1.129  -2.405  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.566  -1.689  -3.565  1.00  0.00           O  
HETATM   38  C30 UNL     1       2.396  -1.942  -1.291  1.00  0.00           C  
HETATM   39  O9  UNL     1       3.345  -2.952  -1.584  1.00  0.00           O  
HETATM   40  C31 UNL     1       4.058  -3.320  -0.484  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.446  -3.224  -0.757  1.00  0.00           O  
HETATM   42  C32 UNL     1       6.023  -3.092   0.523  1.00  0.00           C  
HETATM   43  C33 UNL     1       7.459  -2.734   0.520  1.00  0.00           C  
HETATM   44  C34 UNL     1       5.666  -4.274   1.397  1.00  0.00           C  
HETATM   45  N1  UNL     1       6.741  -4.834   2.134  1.00  0.00           N  
HETATM   46  C35 UNL     1       5.150  -5.364   0.433  1.00  0.00           C  
HETATM   47  O11 UNL     1       6.154  -5.632  -0.506  1.00  0.00           O  
HETATM   48  C36 UNL     1       3.889  -4.857  -0.236  1.00  0.00           C  
HETATM   49  N2  UNL     1       3.721  -5.511  -1.492  1.00  0.00           N  
HETATM   50  C37 UNL     1       2.614  -6.282  -1.909  1.00  0.00           C  
HETATM   51  C38 UNL     1       2.549  -6.907  -3.267  1.00  0.00           C  
HETATM   52  O12 UNL     1       1.643  -6.463  -1.146  1.00  0.00           O  
HETATM   53  C39 UNL     1       1.203  -2.569  -0.516  1.00  0.00           C  
HETATM   54  O13 UNL     1       1.527  -2.921   0.754  1.00  0.00           O  
HETATM   55  H1  UNL     1      -1.496   5.257  -4.102  1.00  0.00           H  
HETATM   56  H2  UNL     1      -1.580   3.583  -4.729  1.00  0.00           H  
HETATM   57  H3  UNL     1      -2.877   4.808  -5.193  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.936   4.503  -3.160  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.375   4.352  -2.260  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.207   1.926  -3.321  1.00  0.00           H  
HETATM   61  H7  UNL     1      -3.832   2.253  -3.936  1.00  0.00           H  
HETATM   62  H8  UNL     1      -4.834   2.605  -1.828  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.185   2.431  -0.982  1.00  0.00           H  
HETATM   64  H10 UNL     1      -4.559   0.212  -2.610  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.006   0.185  -1.664  1.00  0.00           H  
HETATM   66  H12 UNL     1      -5.651   0.823  -0.265  1.00  0.00           H  
HETATM   67  H13 UNL     1      -3.929   0.543   0.366  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.338  -1.355   0.699  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.686  -1.479  -1.051  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.127  -1.815  -1.412  1.00  0.00           H  
HETATM   71  H17 UNL     1      -2.170  -3.238   0.096  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.660  -2.820   1.928  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.679  -4.269   1.724  1.00  0.00           H  
HETATM   74  H20 UNL     1      -3.305  -3.171   3.813  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.821  -3.332   2.838  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.590  -0.886   3.249  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.166  -0.808   2.222  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.342  -1.346   5.253  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.795   0.127   4.457  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.277  -2.559   4.446  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.064  -1.171   5.506  1.00  0.00           H  
HETATM   82  H28 UNL     1       2.107   0.509   1.957  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.327   2.254   3.283  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.691   2.897   1.656  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.809   3.687   1.565  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.731   3.928   3.309  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.676   5.906   2.113  1.00  0.00           H  
HETATM   88  H34 UNL     1      -2.292   6.301   3.166  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.308   5.995   0.106  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.850   6.336   1.169  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.388   8.039   0.992  1.00  0.00           H  
HETATM   92  H38 UNL     1      -1.885   8.433   1.929  1.00  0.00           H  
HETATM   93  H39 UNL     1      -1.891   9.601  -0.281  1.00  0.00           H  
HETATM   94  H40 UNL     1      -1.998   8.040  -1.115  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.200   7.337  -0.344  1.00  0.00           H  
HETATM   96  H42 UNL     1       0.271   9.003  -0.992  1.00  0.00           H  
HETATM   97  H43 UNL     1       0.294   8.803   0.774  1.00  0.00           H  
HETATM   98  H44 UNL     1       1.471   1.652  -0.116  1.00  0.00           H  
HETATM   99  H45 UNL     1      -0.258   1.273   0.163  1.00  0.00           H  
HETATM  100  H46 UNL     1      -0.542  -1.599   0.304  1.00  0.00           H  
HETATM  101  H47 UNL     1       0.195   0.153  -2.472  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.040  -0.837  -4.197  1.00  0.00           H  
HETATM  103  H49 UNL     1      -0.076  -2.308  -4.261  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.520   0.293  -5.254  1.00  0.00           H  
HETATM  105  H51 UNL     1       2.417  -0.119  -2.355  1.00  0.00           H  
HETATM  106  H52 UNL     1       3.436  -1.245  -3.749  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.856  -1.421  -0.406  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.855  -2.849   0.456  1.00  0.00           H  
HETATM  109  H55 UNL     1       5.432  -2.221   0.961  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.929  -2.696  -0.459  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.015  -3.420   1.202  1.00  0.00           H  
HETATM  112  H58 UNL     1       7.547  -1.725   1.028  1.00  0.00           H  
HETATM  113  H59 UNL     1       4.848  -4.041   2.107  1.00  0.00           H  
HETATM  114  H60 UNL     1       7.001  -4.328   2.982  1.00  0.00           H  
HETATM  115  H61 UNL     1       7.500  -5.277   1.600  1.00  0.00           H  
HETATM  116  H62 UNL     1       4.897  -6.239   1.048  1.00  0.00           H  
HETATM  117  H63 UNL     1       6.014  -6.535  -0.877  1.00  0.00           H  
HETATM  118  H64 UNL     1       3.065  -5.051   0.460  1.00  0.00           H  
HETATM  119  H65 UNL     1       4.523  -5.411  -2.190  1.00  0.00           H  
HETATM  120  H66 UNL     1       1.487  -6.937  -3.649  1.00  0.00           H  
HETATM  121  H67 UNL     1       2.989  -7.915  -3.266  1.00  0.00           H  
HETATM  122  H68 UNL     1       3.162  -6.256  -3.941  1.00  0.00           H  
HETATM  123  H69 UNL     1       0.753  -3.360  -1.092  1.00  0.00           H  
HETATM  124  H70 UNL     1       1.740  -2.167   1.318  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9    9   70
CONECT    9   10   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   29   82
CONECT   19   20   83   84
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   95   96   97
CONECT   29   30   98   99
CONECT   30   31
CONECT   31   32   53  100
CONECT   32   33
CONECT   33   34   36  101
CONECT   34   35  102  103
CONECT   35  104
CONECT   36   37   38  105
CONECT   37  106
CONECT   38   39   53  107
CONECT   39   40
CONECT   40   41   48  108
CONECT   41   42
CONECT   42   43   44  109
CONECT   43  110  111  112
CONECT   44   45   46  113
CONECT   45  114  115
CONECT   46   47   48  116
CONECT   47  117
CONECT   48   49  118
CONECT   49   50  119
CONECT   50   51   52   52
CONECT   51  120  121  122
CONECT   53   54  123
CONECT   54  124
END
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SMILES for HMDB0254121 (Lipoteichoic acid)

CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC
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INCHI for HMDB0254121 (Lipoteichoic acid)

InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
LipoteichoateGenerator
N-[5-Amino-2-({2-[3-(heptanoyloxy)-2-(pentadec-7-enoyloxy)propoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-6-methyloxan-3-yl]ethanimidateHMDB
LTA-2HMDB
Teichoic acid IHMDB
LTA-1HMDB
Chemical FormulaC39H70N2O13
Average Molecular Weight774.99
Monoisotopic Molecular Weight774.487790322
IUPAC Name1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate
Traditional Name1-({4-[(5-amino-3-acetamido-4-hydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-(heptanoyloxy)propan-2-yl pentadec-7-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC=CCCCCCC(=O)OC(COC1OC(CO)C(O)C(OC2OC(C)C(N)C(O)C2NC(C)=O)C1O)COC(=O)CCCCCC
InChI Identifier
InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)
InChI KeyPANDRCFROUDETH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycosylglycerols
Direct ParentGlycosyldiacylglycerols
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
  • Aminoglycoside core
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Amino saccharide
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxamide group
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLipoteichoic acid
METLIN IDNot Available
PubChem Compound155886516
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diacylglycerol kinase
General function:
Not Available
Specific function:
Catalyzes the phosphorylation of diacylglycerol (DAG) into phosphatidic acid. Is a key enzyme involved in the production of lipoteichoic acid by reintroducing DAG formed from the breakdown of membrane phospholipids into the phosphatidylglycerol biosynthetic pathway.
Gene Name:
DAGK
Uniprot ID:
Q4L7L1
Molecular weight:
36802.675
Enzyme Details
2. Processive diacylglycerol beta-glucosyltransferase
General function:
Not Available
Specific function:
Processive glucosyltransferase involved in the biosynthesis of both the bilayer- and non-bilayer-forming membrane glucolipids. Is able to successively transfer two glucosyl residues to diacylglycerol (DAG), thereby catalyzing the formation of beta-monoglucosyl-DAG (3-O-(beta-D-glucopyranosyl)-1,2-diacyl-sn-glycerol) and beta-diglucosyl-DAG (3-O-(beta-D-glucopyranosyl-beta-(1->6)-D-glucopyranosyl)-1,2-diacyl-sn-glycerol). Beta-diglucosyl-DAG is the predominant glycolipid found in Bacillales and is also used as a membrane anchor for lipoteichoic acid (LTA).
Gene Name:
UGTP
Uniprot ID:
Q4L524
Molecular weight:
44917.55
Enzyme Details
3. High mobility group protein B1
General function:
Not Available
Specific function:
Multifunctional redox sensitive protein with various roles in different cellular compartments. In the nucleus is one of the major chromatin-associated non-histone proteins and acts as a DNA chaperone involved in replication, transcription, chromatin remodeling, V(D)J recombination, DNA repair and genome stability. Proposed to be an universal biosensor for nucleic acids. Promotes host inflammatory response to sterile and infectious signals and is involved in the coordination and integration of innate and adaptive immune responses. In the cytoplasm functions as sensor and/or chaperone for immunogenic nucleic acids implicating the activation of TLR9-mediated immune responses, and mediates autophagy. Acts as danger associated molecular pattern (DAMP) molecule that amplifies immune responses during tissue injury. Released to the extracellular environment can bind DNA, nucleosomes, IL-1 beta, CXCL12, AGER isoform 2/sRAGE, lipopolysaccharide (LPS) and lipoteichoic acid (LTA), and activates cells through engagement of multiple surface receptors. In the extracellular compartment fully reduced HMGB1 (released by necrosis) acts as a chemokine, disulfide HMGB1 (actively secreted) as a cytokine, and sulfonyl HMGB1 (released from apoptotic cells) promotes immunological tolerance (PubMed:23519706, PubMed:23446148, PubMed:23994764, PubMed:25048472). Has proangiogenic activity. May be involved in platelet activation. Binds to phosphatidylserine and phosphatidylethanolamide. Bound to RAGE mediates signaling for neuronal outgrowth. May play a role in accumulation of expanded polyglutamine (polyQ) proteins (By similarity).Nuclear functions are attributed to fully reduced HGMB1. Associates with chromatin and binds DNA with a preference to non-canonical DNA structures such as single-stranded DNA, DNA-containing cruciforms or bent structures, supercoiled DNA and ZDNA. Can bent DNA and enhance DNA flexibility by looping thus providing a mechanism to promote activities on various gene promoters by enhancing transcription factor binding and/or bringing distant regulatory sequences into close proximity. May be involved in nucleotide excision repair (NER), mismatch repair (MMR) and base excision repair (BER) pathways, and double strand break repair such as non-homologous end joining (NHEJ). Involved in V(D)J recombination by acting as a cofactor of the RAG complex: acts by stimulating cleavage and RAG protein binding at the 23 bp spacer of conserved recombination signal sequences (RSS) (By similarity). In vitro can displace histone H1 from highly bent DNA. Can restructure the canonical nucleosome leading to relaxation of structural constraints for transcription factor-binding (PubMed:22941653). Enhances binding of sterol regulatory element-binding proteins (SREBPs) such as SREBF1 to their cognate DNA sequences and increases their transcriptional activities. Facilitates binding of TP53 to DNA. May be involved in mitochondrial quality control and autophagy in a transcription-dependent fashion implicating HSPB1. Can modulate the activity of the telomerase complex and may be involved in telomere maintenance (By similarity).In the cytoplasm proposed to dissociate the BECN1:BCL2 complex via competitive interaction with BECN1 leading to autophagy activation. Involved in oxidative stress-mediated autophagy. Can protect BECN1 and ATG5 from calpain-mediated cleavage and thus proposed to control their proautophagic and proapoptotic functions and to regulate the extent and severity of inflammation-associated cellular injury. In myeloid cells has a protective role against endotoxemia and bacterial infection by promoting autophagy. Involved in endosomal translocation and activation of TLR9 in response to CpG-DNA in macrophages (By similarity).In the extracellular compartment (following either active secretion or passive release)involved in regulation of the inflammatory response. Fully reduced HGMB1 (which subsequently gets oxidized after release) in association with CXCL12 mediates the recruitment of inflammatory cells during the initial phase of tissue injury; the CXCL12:HMGB1 complex triggers CXCR4 homodimerization (By similarity). Induces the migration of monocyte-derived immature dendritic cells and seems to regulate adhesive and migratory functions of neutrophils implicating AGER/RAGE and ITGAM (PubMed:16966386). Can bind to various types of DNA and RNA including microbial unmethylated CpG-DNA to enhance the innate immune response to nucleic acids. Proposed to act in promiscuous DNA/RNA sensing which cooperates with subsequent discriminative sensing by specific pattern recognition receptors. Promotes extracellular DNA-induced AIM2 inflammasome activation implicating AGER/RAGE (By similarity). Disulfide HMGB1 binds to transmembrane receptors, such as AGER/RAGE, TLR2, TLR4 and probably TREM1, thus activating their signal transduction pathways (PubMed:17417641). Mediates the release of cytokines/chemokines such as TNF, IL-1, IL-6, IL-8, CCL2, CCL3, CCL4 and CXCL10. Promotes secretion of interferon-gamma by macrophage-stimulated natural killer (NK) cells in concert with other cytokines like IL-2 or IL-12. TLR4 is proposed to be the primary receptor promoting macrophage activation and signaling through TLR4 seems to implicate LY96/MD-2. In bacterial LPS- or LTA-mediated inflammatory responses binds to the endotoxins and transfers them to CD14 for signaling to the respective TLR4:LY96 and TLR2 complexes. Contributes to tumor proliferation by association with ACER/RAGE. Can bind to IL1-beta and signals through the IL1R1:IL1RAP receptor complex (By similarity). Binding to class A CpG activates cytokine production in plasmacytoid dendritic cells implicating TLR9, MYD88 and AGER/RAGE and can activate autoreactive B cells (PubMed:17417641). Via HMGB1-containing chromatin immune complexes may also promote B cell responses to endogenous TLR9 ligands through a B-cell receptor (BCR)-dependent and ACER/RAGE-independent mechanism (PubMed:20014975). Inhibits phagocytosis of apoptotic cells by macrophages; the function is dependent on poly-ADP-ribosylation and involves binding to phosphatidylserine on the cell surface of apoptotic cells. In adaptive immunity may be involved in enhancing immunity through activation of effector T-cells and suppression of regulatory T (TReg) cells. In contrast, without implicating effector or regulatory T-cells, required for tumor infiltration and activation of T-cells expressing the lymphotoxin LTA:LTB heterotrimer thus promoting tumor malignant progression. Also reported to limit proliferation of T-cells. Released HMGB1:nucleosome complexes formed during apoptosis can signal through TLR2 to induce cytokine production. Involved in induction of immunological tolerance by apoptotic cells; its pro-inflammatory activities when released by apoptotic cells are neutralized by reactive oxygen species (ROS)-dependent oxidation specifically on Cys-106. During macrophage activation by activated lymphocyte-derived self apoptotic DNA (ALD-DNA) promotes recruitment of ALD-DNA to endosomes (By similarity).
Gene Name:
HMGB1
Uniprot ID:
P10103
Molecular weight:
24907.61
Enzyme Details
4. T-cell differentiation antigen CD6
General function:
Not Available
Specific function:
Cell adhesion molecule that mediates cell-cell contacts and regulates T-cell responses via its interaction with ALCAM/CD166 (PubMed:15048703, PubMed:15294938, PubMed:16352806, PubMed:16914752, PubMed:24945728, PubMed:24584089). Contributes to signaling cascades triggered by activation of the TCR/CD3 complex (PubMed:24584089). Functions as costimulatory molecule; promotes T-cell activation and proliferation (PubMed:15294938, PubMed:16352806, PubMed:16914752). Contributes to the formation and maturation of the immunological synapse (PubMed:15294938, PubMed:16352806). Functions as calcium-dependent pattern receptor that binds and aggregates both Gram-positive and Gram-negative bacteria. Binds both lipopolysaccharide (LPS) from Gram-negative bacteria and lipoteichoic acid from Gram-positive bacteria (PubMed:17601777). LPS binding leads to the activation of signaling cascades and down-stream MAP kinases (PubMed:17601777). Mediates activation of the inflammatory response and the secretion of pro-inflammatory cytokines in response to LPS (PubMed:17601777).
Gene Name:
CD6
Uniprot ID:
P30203
Molecular weight:
71800.185
Enzyme Details
5. T-cell differentiation antigen CD6
General function:
Not Available
Specific function:
Cell adhesion molecule that mediates cell-cell contacts and regulates T-cell responses via its interaction with ALCAM/CD166. Contributes to signaling cascades triggered by activation of the TCR/CD3 complex (PubMed:24584089). Functions as costimulatory molecule; promotes T-cell activation and proliferation. Contributes to the formation and maturation of the immunological synapse. Functions as calcium-dependent pattern receptor that binds and aggregates both Gram-positive and Gram-negative bacteria. Binds both lipopolysaccharide (LPS) from Gram-negative bacteria and lipoteichoic acid from Gram-positive bacteria. LPS binding leads to the activation of signaling cascades and down-stream MAP kinases. Mediates activation of the inflammatory response and the secretion of pro-inflammatory cytokines in response to LPS.
Gene Name:
CD6
Uniprot ID:
Q61003
Molecular weight:
72254.82
Enzyme Details
6. High mobility group protein B1
General function:
Not Available
Specific function:
Multifunctional redox sensitive protein with various roles in different cellular compartments. In the nucleus is one of the major chromatin-associated non-histone proteins and acts as a DNA chaperone involved in replication, transcription, chromatin remodeling, V(D)J recombination, DNA repair and genome stability (Ref.71). Proposed to be an universal biosensor for nucleic acids. Promotes host inflammatory response to sterile and infectious signals and is involved in the coordination and integration of innate and adaptive immune responses. In the cytoplasm functions as sensor and/or chaperone for immunogenic nucleic acids implicating the activation of TLR9-mediated immune responses, and mediates autophagy. Acts as danger associated molecular pattern (DAMP) molecule that amplifies immune responses during tissue injury (PubMed:27362237). Released to the extracellular environment can bind DNA, nucleosomes, IL-1 beta, CXCL12, AGER isoform 2/sRAGE, lipopolysaccharide (LPS) and lipoteichoic acid (LTA), and activates cells through engagement of multiple surface receptors. In the extracellular compartment fully reduced HMGB1 (released by necrosis) acts as a chemokine, disulfide HMGB1 (actively secreted) as a cytokine, and sulfonyl HMGB1 (released from apoptotic cells) promotes immunological tolerance (PubMed:23519706, PubMed:23446148, PubMed:23994764, PubMed:25048472). Has proangiogdenic activity (By similarity). May be involved in platelet activation (By similarity). Binds to phosphatidylserine and phosphatidylethanolamide (By similarity). Bound to RAGE mediates signaling for neuronal outgrowth (By similarity). May play a role in accumulation of expanded polyglutamine (polyQ) proteins such as huntingtin (HTT) or TBP (PubMed:23303669, PubMed:25549101).Nuclear functions are attributed to fully reduced HGMB1. Associates with chromatin and binds DNA with a preference to non-canonical DNA structures such as single-stranded DNA, DNA-containing cruciforms or bent structures, supercoiled DNA and ZDNA. Can bent DNA and enhance DNA flexibility by looping thus providing a mechanism to promote activities on various gene promoters by enhancing transcription factor binding and/or bringing distant regulatory sequences into close proximity (PubMed:20123072). May have an enhancing role in nucleotide excision repair (NER) (By similarity). However, effects in NER using in vitro systems have been reported conflictingly (PubMed:19446504, PubMed:19360789). May be involved in mismatch repair (MMR) and base excision repair (BER) pathways (PubMed:15014079, PubMed:16143102, PubMed:17803946). May be involved in double strand break repair such as non-homologous end joining (NHEJ) (By similarity). Involved in V(D)J recombination by acting as a cofactor of the RAG complex: acts by stimulating cleavage and RAG protein binding at the 23 bp spacer of conserved recombination signal sequences (RSS) (By similarity). In vitro can displace histone H1 from highly bent DNA (By similarity). Can restructure the canonical nucleosome leading to relaxation of structural constraints for transcription factor-binding (By similarity). Enhances binding of sterol regulatory element-binding proteins (SREBPs) such as SREBF1 to their cognate DNA sequences and increases their transcriptional activities (By similarity). Facilitates binding of TP53 to DNA (PubMed:23063560). Proposed to be involved in mitochondrial quality control and autophagy in a transcription-dependent fashion implicating HSPB1; however, this function has been questioned (By similarity). Can modulate the activity of the telomerase complex and may be involved in telomere maintenance (By similarity).In the cytoplasm proposed to dissociate the BECN1:BCL2 complex via competitive interaction with BECN1 leading to autophagy activation (PubMed:20819940). Involved in oxidative stress-mediated autophagy (PubMed:21395369). Can protect BECN1 and ATG5 from calpain-mediated cleavage and thus proposed to control their proautophagic and proapoptotic functions and to regulate the extent and severity of inflammation-associated cellular injury (By similarity). In myeloid cells has a protective role against endotoxemia and bacterial infection by promoting autophagy (By similarity). Involved in endosomal translocation and activation of TLR9 in response to CpG-DNA in macrophages (By similarity).In the extracellular compartment (following either active secretion or passive release) involved in regulation of the inflammatory response. Fully reduced HGMB1 (which subsequently gets oxidized after release) in association with CXCL12 mediates the recruitment of inflammatory cells during the initial phase of tissue injury; the CXCL12:HMGB1 complex triggers CXCR4 homodimerization (PubMed:22370717). Induces the migration of monocyte-derived immature dendritic cells and seems to regulate adhesive and migratory functions of neutrophils implicating AGER/RAGE and ITGAM (By similarity). Can bind to various types of DNA and RNA including microbial unmethylated CpG-DNA to enhance the innate immune response to nucleic acids. Proposed to act in promiscuous DNA/RNA sensing which cooperates with subsequent discriminative sensing by specific pattern recognition receptors (By similarity). Promotes extracellular DNA-induced AIM2 inflammasome activation implicating AGER/RAGE (PubMed:24971542). Disulfide HMGB1 binds to transmembrane receptors, such as AGER/RAGE, TLR2, TLR4 and probably TREM1, thus activating their signal transduction pathways. Mediates the release of cytokines/chemokines such as TNF, IL-1, IL-6, IL-8, CCL2, CCL3, CCL4 and CXCL10 (PubMed:12765338, PubMed:18354232, PubMed:19264983, PubMed:20547845, PubMed:24474694). Promotes secretion of interferon-gamma by macrophage-stimulated natural killer (NK) cells in concert with other cytokines like IL-2 or IL-12 (PubMed:15607795). TLR4 is proposed to be the primary receptor promoting macrophage activation and signaling through TLR4 seems to implicate LY96/MD-2 (PubMed:20547845). In bacterial LPS- or LTA-mediated inflammatory responses binds to the endotoxins and transfers them to CD14 for signaling to the respective TLR4:LY96 and TLR2 complexes (PubMed:18354232, PubMed:21660935, PubMed:25660311). Contributes to tumor proliferation by association with ACER/RAGE (By similarity). Can bind to IL1-beta and signals through the IL1R1:IL1RAP receptor complex (PubMed:18250463). Binding to class A CpG activates cytokine production in plasmacytoid dendritic cells implicating TLR9, MYD88 and AGER/RAGE and can activate autoreactive B cells. Via HMGB1-containing chromatin immune complexes may also promote B cell responses to endogenous TLR9 ligands through a B-cell receptor (BCR)-dependent and ACER/RAGE-independent mechanism (By similarity). Inhibits phagocytosis of apoptotic cells by macrophages; the function is dependent on poly-ADP-ribosylation and involves binding to phosphatidylserine on the cell surface of apoptotic cells (By similarity). In adaptive immunity may be involved in enhancing immunity through activation of effector T cells and suppression of regulatory T (TReg) cells (PubMed:15944249, PubMed:22473704). In contrast, without implicating effector or regulatory T-cells, required for tumor infiltration and activation of T-cells expressing the lymphotoxin LTA:LTB heterotrimer thus promoting tumor malignant progression (By similarity). Also reported to limit proliferation of T-cells (By similarity). Released HMGB1:nucleosome complexes formed during apoptosis can signal through TLR2 to induce cytokine production (PubMed:19064698). Involved in induction of immunological tolerance by apoptotic cells; its pro-inflammatory activities when released by apoptotic cells are neutralized by reactive oxygen species (ROS)-dependent oxidation specifically on Cys-106 (PubMed:18631454). During macrophage activation by activated lymphocyte-derived self apoptotic DNA (ALD-DNA) promotes recruitment of ALD-DNA to endosomes (By similarity).(Microbial infection) Critical for entry of human coronaviruses SARS-CoV and SARS-CoV-2, as well as human coronavirus NL63/HCoV-NL63. Regulates the expression of the pro-viral genes ACE2 and CTSL through chromatin modulation.
Gene Name:
HMGB1
Uniprot ID:
P09429
Molecular weight:
24893.58
Enzyme Details
7. High mobility group protein B1
General function:
Not Available
Specific function:
Multifunctional redox sensitive protein with various roles in different cellular compartments. In the nucleus is one of the major chromatin-associated non-histone proteins and acts as a DNA chaperone involved in replication, transcription, chromatin remodeling, V(D)J recombination, DNA repair and genome stability. Proposed to be an universal biosensor for nucleic acids. Promotes host inflammatory response to sterile and infectious signals and is involved in the coordination and integration of innate and adaptive immune responses. In the cytoplasm functions as sensor and/or chaperone for immunogenic nucleic acids implicating the activation of TLR9-mediated immune responses, and mediates autophagy. Acts as danger associated molecular pattern (DAMP) molecule that amplifies immune responses during tissue injury. Released to the extracellular environment can bind DNA, nucleosomes, IL-1 beta, CXCL12, AGER isoform 2/sRAGE, lipopolysaccharide (LPS) and lipoteichoic acid (LTA), and activates cells through engagement of multiple surface receptors. In the extracellular compartment fully reduced HMGB1 (released by necrosis) acts as a chemokine, disulfide HMGB1 (actively secreted) as a cytokine, and sulfonyl HMGB1 (released from apoptotic cells) promotes immunological tolerance (PubMed:23519706, PubMed:23446148, PubMed:23994764, PubMed:25048472). Has proangiogenic activity. May be involved in platelet activation. Binds to phosphatidylserine and phosphatidylethanolamide (PubMed:11154118). Bound to RAGE mediates signaling for neuronal outgrowth (PubMed:1885601, PubMed:2461949, PubMed:7592757, PubMed:12183440). May play a role in accumulation of expanded polyglutamine (polyQ) proteins.Nuclear functions are attributed to fully reduced HGMB1. Associates with chromatin and binds DNA with a preference to non-canonical DNA structures such as single-stranded DNA, DNA-containing cruciforms or bent structures, supercoiled DNA and ZDNA (PubMed:2922595, PubMed:11513603). Can bent DNA and enhance DNA flexibility by looping thus providing a mechanism to promote activities on various gene promoters by enhancing transcription factor binding and/or bringing distant regulatory sequences into close proximity (PubMed:12486007). May be involved in nucleotide excision repair (NER), mismatch repair (MMR) and base excision repair (BER) pathways, and double strand break repair such as non-homologous end joining (NHEJ) (PubMed:10866811). Involved in V(D)J recombination by acting as a cofactor of the RAG complex: acts by stimulating cleavage and RAG protein binding at the 23 bp spacer of conserved recombination signal sequences (RSS) (By similarity). In vitro can displace histone H1 from highly bent DNA (PubMed:24551219). Can restructure the canonical nucleosome leading to relaxation of structural constraints for transcription factor-binding (By similarity). Enhances binding of sterol regulatory element-binding proteins (SREBPs) such as SREBF1 to their cognate DNA sequences and increases their transcriptional activities (By similarity). Facilitates binding of TP53 to DNA (By similarity). May be involved in mitochondrial quality control and autophagy in a transcription-dependent fashion implicating HSPB1 (By similarity). Can modulate the activity of the telomerase complex and may be involved in telomere maintenance (By similarity).In the cytoplasm proposed to dissociate the BECN1:BCL2 complex via competitive interaction with BECN1 leading to autophagy activation (By similarity). Can protect BECN1 and ATG5 from calpain-mediated cleavage and thus proposed to control their proautophagic and proapoptotic functions and to regulate the extent and severity of inflammation-associated cellular injury (By similarity). In myeloid cells has a protective role against endotoxemia and bacterial infection by promoting autophagy (By similarity). Involved in endosomal translocation and activation of TLR9 in response to CpG-DNA in macrophages (By similarity).In the extracellular compartment (following either active secretion or passive release) involved in regulation of the inflammatory response. Fully reduced HGMB1 (which subsequently gets oxidized after release) in association with CXCL12 mediates the recruitment of inflammatory cells during the initial phase of tissue injury; the CXCL12:HMGB1 complex triggers CXCR4 homodimerization (PubMed:22869893). Induces the migration of monocyte-derived immature dendritic cells and seems to regulate adhesive and migratory functions of neutrophils implicating AGER/RAGE and ITGAM (By similarity). Can bind to various types of DNA and RNA including microbial unmethylated CpG-DNA to enhance the innate immune response to nucleic acids. Proposed to act in promiscuous DNA/RNA sensing which cooperates with subsequent discriminative sensing by specific pattern recognition receptors. Promotes extracellular DNA-induced AIM2 inflammasome activation implicating AGER/RAGE (By similarity). Disulfide HMGB1 binds to transmembrane receptors, such as AGER/RAGE, TLR2, TLR4 and probably TREM1, thus activating their signal transduction pathways. Mediates the release of cytokines/chemokines such as TNF, IL-1, IL-6, IL-8, CCL2, CCL3, CCL4 and CXCL10 (PubMed:10952726, PubMed:20547845, PubMed:22869893). Promotes secretion of interferon-gamma by macrophage-stimulated natural killer (NK) cells in concert with other cytokines like IL-2 or IL-12. TLR4 is proposed to be the primary receptor promoting macrophage activation and signaling through TLR4 seems to implicate LY96/MD-2 (By similarity). In bacterial LPS- or LTA-mediated inflammatory responses binds to the endotoxins and transfers them to CD14 for signaling to the respective TLR4:LY96 and TLR2 complexes (PubMed:23508573). Contributes to tumor proliferation by association with ACER/RAGE (PubMed:10830965). Can bind to IL1-beta and signals through the IL1R1:IL1RAP receptor complex (By similarity). Binding to class A CpG activates cytokine production in plasmacytoid dendritic cells implicating TLR9, MYD88 and AGER/RAGE and can activate autoreactive B cells (By similarity). Via HMGB1-containing chromatin immune complexes may also promote B cell responses to endogenous TLR9 ligands through a B-cell receptor (BCR)-dependent and ACER/RAGE-independent mechanism (By similarity). Inhibits phagocytosis of apoptotic cells by macrophages; the function is dependent on poly-ADP-ribosylation and involves binding to phosphatidylserine on the cell surface of apoptotic cells (By similarity). In adaptive immunity may be involved in enhancing immunity through activation of effector T-cells and suppression of regulatory T (TReg) cells (By similarity). In contrast, without implicating effector or regulatory T-cells, required for tumor infiltration and activation of T-cells expressing the lymphotoxin LTA:LTB heterotrimer thus promoting tumor malignant progression (By similarity). Also reported to limit proliferation of T-cells (PubMed:18277947). Released HMGB1:nucleosome complexes formed during apoptosis can signal through TLR2 to induce cytokine production. Involved in induction of immunological tolerance by apoptotic cells; its pro-inflammatory activities when released by apoptotic cells are neutralized by reactive oxygen species (ROS)-dependent oxidation specifically on Cys-106 (By similarity). During macrophage activation by activated lymphocyte-derived self apoptotic DNA (ALD-DNA) promotes recruitment of ALD-DNA to endosomes (By similarity).
Gene Name:
HMGB1
Uniprot ID:
P63159
Molecular weight:
24893.58
Enzyme Details
8. Phosphoglucomutase
General function:
Not Available
Specific function:
Catalyzes the interconversion between glucose-6-phosphate and alpha-glucose-1-phosphate. This is the first step in the biosynthesis of diglucosyl-diacylglycerol (Glc2-DAG), i.e. a glycolipid found in the membrane, which is also used as a membrane anchor for lipoteichoic acid (LTA) (By similarity).
Gene Name:
PGCA
Uniprot ID:
Q4L9R5
Molecular weight:
62001.415
Enzyme Details
9. D-alanyl carrier protein
General function:
Not Available
Specific function:
Carrier protein involved in the D-alanylation of lipoteichoic acid (LTA). The loading of thioester-linked D-alanine onto DltC is catalyzed by D-alanine--D-alanyl carrier protein ligase DltA. The DltC-carried D-alanyl group is further transferred to cell membrane phosphatidylglycerol (PG) by forming an ester bond, probably catalyzed by DltD. D-alanylation of LTA plays an important role in modulating the properties of the cell wall in Gram-positive bacteria, influencing the net charge of the cell wall.
Gene Name:
DLTC
Uniprot ID:
C0MDC9
Molecular weight:
9008.07
Enzyme Details
10. Beta-defensin 131A
General function:
Not Available
Specific function:
Has antibacterial activity (Probable). Upon stimulation with lipoteichoic acid, promotes cytokines and chemokines production and secretion (PubMed:26649771).
Gene Name:
DEFB131A
Uniprot ID:
P59861
Molecular weight:
8198.535

Only showing the first 10 proteins. There are 26 proteins in total.

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