Showing metabocard for Capsianside A (HMDB0034044)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 18:49:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0034044 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianside A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianside A belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a significant number of articles have been published on Capsianside A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0034044 (Capsianside A)
Mrv0541 05061307312D
109114 0 0 0 0 999 V2000
0.0000 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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109 76 1 0 0 0 0
M END
3D MOL for HMDB0034044 (Capsianside A)HMDB0034044
RDKit 3D
Capsianside A
233238 0 0 0 0 0 0 0 0999 V2000
18.8642 -0.8780 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5002 -0.5511 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8397 0.7205 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0603 0.3512 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8060 1.1002 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6057 0.1657 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8470 -1.1922 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4728 -2.2644 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9108 -3.6314 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5945 -2.4852 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8263 -1.4184 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9867 -2.0044 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9766 -2.7967 3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0286 -2.0916 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9498 -1.0606 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5586 2.5915 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0034044 (Capsianside A)
Mrv0541 05061307312D
109114 0 0 0 0 999 V2000
0.0000 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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107 70 1 0 0 0 0
108 72 1 0 0 0 0
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109 74 1 0 0 0 0
109 76 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034044
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C/C(O)C\C(C)=C/CC\C(C)=C/CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20-,38-27+,39-26-,40-24-,41-25+,42-31-
> <INCHI_KEY>
KUPGGXGLYVOMMG-UOSNZFRRSA-N
> <FORMULA>
C76H124O33
> <MOLECULAR_WEIGHT>
1565.778
> <EXACT_MASS>
1564.802486494
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
163.915746842737
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
0.9805628979999989
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.071144725567567
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.671407794637974
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761973063
> <JCHEM_POLAR_SURFACE_AREA>
521.4300000000003
> <JCHEM_REFRACTIVITY>
388.53119999999956
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0034044 (Capsianside A)HMDB0034044
RDKit 3D
Capsianside A
233238 0 0 0 0 0 0 0 0999 V2000
18.8642 -0.8780 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5002 -0.5511 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8397 0.7205 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0603 0.3512 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8060 1.1002 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6057 0.1657 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8470 -1.1922 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4728 -2.2644 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9108 -3.6314 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5945 -2.4852 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8263 -1.4184 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9867 -2.0044 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6835 -2.2310 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9766 -2.7967 3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0286 -2.0916 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9498 -1.0606 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5841 -1.3368 -0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5586 2.5915 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6628 1.0658 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7336 0.0370 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0271 1.6652 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 1.7822 -2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 1.6747 -2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5818 -0.4255 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7317 0.5821 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7640 0.0470 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4102 -0.3138 2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0060 -0.1013 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0239 -0.6386 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8010 0.9945 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1534 2.7532 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
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-19.2555 -3.2686 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5801 -1.7620 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8328 -2.5745 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.8534 -0.3943 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6875 0.0111 -1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4058 1.1586 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3486 0.9828 -2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
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-21.4730 1.7596 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5669 -0.6497 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 -1.6539 -2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 -0.2839 -4.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 -1.3331 -4.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 0.9954 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.7461 -3.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2613 -0.1941 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 -1.4484 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 -2.2079 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7476 -2.2044 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2284 -3.4515 -0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -1.3846 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0868 -2.0901 -2.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7508 1.6641 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6442 2.1889 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4870 3.5353 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4688 4.3929 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3813 4.7492 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3572 5.6298 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2130 4.0201 1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3981 4.2254 2.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7456 2.6088 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0845 2.6816 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0429 1.7356 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9954 0.4516 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.3608 -1.8525 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7342 -1.3149 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7719 -0.7036 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8137 0.3963 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1879 0.9892 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3387 2.0858 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2157 1.2004 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0515 0.3247 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0237 0.6348 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8134 -3.2822 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1492 -3.1233 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2007 -0.8446 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4428 -0.6715 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4725 -2.2385 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6678 -1.9247 4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.0298 -1.2053 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.4034 0.5420 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6133 2.4726 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2369 -2.5213 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -0.3021 -5.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -2.1165 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 1.6484 -4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 1.4039 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -1.3641 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -3.1849 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 -1.6163 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 -2.2886 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6590 -2.4304 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 -4.0802 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -1.2939 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4414 -2.8793 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4690 1.7299 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9623 5.3894 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8074 5.3300 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8618 3.8956 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0238 6.3689 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0578 4.7677 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6641 3.6060 3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7286 2.1928 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6127 2.8891 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6648 1.6283 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7200 -0.1314 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 2 3
56 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
63 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
38 83 1 0
83 84 1 0
30 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
25 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
3 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
101104 1 0
104105 1 0
104106 1 0
106107 1 0
106108 1 0
108109 1 0
96 24 1 0
108 99 1 0
89 28 1 0
83 32 1 0
70 61 1 0
81 72 1 0
1110 1 0
1111 1 0
2112 1 0
4113 1 0
4114 1 0
4115 1 0
5116 1 0
5117 1 0
6118 1 0
6119 1 0
7120 1 0
9121 1 0
9122 1 0
9123 1 0
10124 1 0
10125 1 0
11126 1 0
11127 1 0
12128 1 0
14129 1 0
14130 1 0
14131 1 0
15132 1 0
15133 1 0
16134 1 0
17135 1 0
18136 1 0
20137 1 0
20138 1 0
20139 1 0
24140 1 0
25141 1 0
27142 1 0
27143 1 0
28144 1 0
30145 1 0
32146 1 0
33147 1 0
34148 1 0
35149 1 0
36150 1 0
36151 1 0
36152 1 0
38153 1 0
40154 1 0
40155 1 0
42156 1 0
42157 1 0
42158 1 0
43159 1 0
44160 1 0
44161 1 0
45162 1 0
45163 1 0
47164 1 0
47165 1 0
47166 1 0
48167 1 0
49168 1 0
49169 1 0
50170 1 0
50171 1 0
52172 1 0
52173 1 0
52174 1 0
53175 1 0
54176 1 0
54177 1 0
55178 1 0
55179 1 0
57180 1 0
57181 1 0
57182 1 0
58183 1 0
59184 1 0
59185 1 0
61186 1 0
63187 1 0
64188 1 0
64189 1 0
65190 1 0
66191 1 0
67192 1 0
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69194 1 0
70195 1 0
72196 1 0
74197 1 0
75198 1 0
75199 1 0
76200 1 0
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78202 1 0
79203 1 0
80204 1 0
81205 1 0
82206 1 0
83207 1 0
84208 1 0
85209 1 0
86210 1 0
87211 1 0
88212 1 0
89213 1 0
90214 1 0
92215 1 0
93216 1 0
93217 1 0
93218 1 0
94219 1 0
95220 1 0
96221 1 0
97222 1 0
99223 1 0
101224 1 0
102225 1 0
102226 1 0
103227 1 0
104228 1 0
105229 1 0
106230 1 0
107231 1 0
108232 1 0
109233 1 0
M END
PDB for HMDB0034044 (Capsianside A)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 0.000 4.207 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.361 -4.056 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.770 0.206 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.211 -5.390 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.770 2.874 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.131 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.671 -6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.005 -3.850 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 16.004 3.080 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.335 3.080 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.672 -1.540 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.337 3.080 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.667 3.080 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.004 -1.540 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.671 0.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 14.671 -5.390 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 17.338 5.390 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 8.002 1.540 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 20.005 -5.390 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.671 5.390 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 20.005 -0.770 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 4.001 5.390 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 17.338 0.770 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 12.003 0.770 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 16.004 1.540 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 4.001 0.770 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 17.338 -3.850 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 14.671 -0.770 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 1.334 0.770 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 14.671 -3.850 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 37 CONECT 4 38 CONECT 5 39 CONECT 6 40 CONECT 7 41 CONECT 8 42 CONECT 9 43 CONECT 10 44 CONECT 11 75 CONECT 12 76 CONECT 13 1 75 CONECT 14 2 76 CONECT 15 20 21 CONECT 16 22 24 CONECT 17 23 25 CONECT 18 26 28 CONECT 19 27 29 CONECT 20 15 37 CONECT 21 15 38 CONECT 22 16 39 CONECT 23 17 37 CONECT 24 16 40 CONECT 25 17 41 CONECT 26 18 39 CONECT 27 19 38 CONECT 28 18 75 CONECT 29 19 76 CONECT 30 40 45 CONECT 31 42 45 CONECT 32 46 77 CONECT 33 47 78 CONECT 34 48 79 CONECT 35 41 97 CONECT 36 49 98 CONECT 37 3 20 23 CONECT 38 4 21 27 CONECT 39 5 22 26 CONECT 40 6 24 30 CONECT 41 7 25 35 CONECT 42 8 31 68 CONECT 43 9 50 100 CONECT 44 10 51 99 CONECT 45 30 31 80 CONECT 46 32 52 101 CONECT 47 33 53 102 CONECT 48 34 54 103 CONECT 49 36 55 104 CONECT 50 43 59 81 CONECT 51 44 65 82 CONECT 52 46 56 83 CONECT 53 47 57 84 CONECT 54 48 60 85 CONECT 55 49 58 86 CONECT 56 52 61 87 CONECT 57 53 63 88 CONECT 58 55 62 89 CONECT 59 50 66 90 CONECT 60 54 67 91 CONECT 61 56 70 92 CONECT 62 58 71 93 CONECT 63 57 72 94 CONECT 64 65 69 95 CONECT 65 51 64 106 CONECT 66 59 73 105 CONECT 67 60 74 107 CONECT 68 42 96 105 CONECT 69 64 97 99 CONECT 70 61 101 107 CONECT 71 62 104 106 CONECT 72 63 102 108 CONECT 73 66 98 100 CONECT 74 67 103 109 CONECT 75 11 13 28 108 CONECT 76 12 14 29 109 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 45 CONECT 81 50 CONECT 82 51 CONECT 83 52 CONECT 84 53 CONECT 85 54 CONECT 86 55 CONECT 87 56 CONECT 88 57 CONECT 89 58 CONECT 90 59 CONECT 91 60 CONECT 92 61 CONECT 93 62 CONECT 94 63 CONECT 95 64 CONECT 96 68 CONECT 97 35 69 CONECT 98 36 73 CONECT 99 44 69 CONECT 100 43 73 CONECT 101 46 70 CONECT 102 47 72 CONECT 103 48 74 CONECT 104 49 71 CONECT 105 66 68 CONECT 106 65 71 CONECT 107 67 70 CONECT 108 72 75 CONECT 109 74 76 MASTER 0 0 0 0 0 0 0 0 109 0 228 0 END 3D PDB for HMDB0034044 (Capsianside A)COMPND HMDB0034044 HETATM 1 C1 UNL 1 18.864 -0.878 -1.086 1.00 0.00 C HETATM 2 C2 UNL 1 18.500 -0.551 0.144 1.00 0.00 C HETATM 3 C3 UNL 1 17.840 0.721 0.512 1.00 0.00 C HETATM 4 C4 UNL 1 17.060 0.351 1.823 1.00 0.00 C HETATM 5 C5 UNL 1 16.806 1.100 -0.468 1.00 0.00 C HETATM 6 C6 UNL 1 15.606 0.166 -0.599 1.00 0.00 C HETATM 7 C7 UNL 1 15.847 -1.192 -0.967 1.00 0.00 C HETATM 8 C8 UNL 1 15.473 -2.264 -0.330 1.00 0.00 C HETATM 9 C9 UNL 1 15.911 -3.631 -0.988 1.00 0.00 C HETATM 10 C10 UNL 1 14.594 -2.485 0.812 1.00 0.00 C HETATM 11 C11 UNL 1 13.826 -1.418 1.456 1.00 0.00 C HETATM 12 C12 UNL 1 12.987 -2.004 2.582 1.00 0.00 C HETATM 13 C13 UNL 1 11.683 -2.231 2.436 1.00 0.00 C HETATM 14 C14 UNL 1 10.977 -2.797 3.649 1.00 0.00 C HETATM 15 C15 UNL 1 11.029 -2.092 1.159 1.00 0.00 C HETATM 16 C16 UNL 1 9.950 -1.061 0.967 1.00 0.00 C HETATM 17 O1 UNL 1 9.584 -1.337 -0.426 1.00 0.00 O HETATM 18 C17 UNL 1 10.485 0.305 0.873 1.00 0.00 C HETATM 19 C18 UNL 1 9.906 1.214 0.133 1.00 0.00 C HETATM 20 C19 UNL 1 10.559 2.592 0.096 1.00 0.00 C HETATM 21 C20 UNL 1 8.663 1.066 -0.516 1.00 0.00 C HETATM 22 O2 UNL 1 8.285 2.004 -1.319 1.00 0.00 O HETATM 23 O3 UNL 1 7.734 0.037 -0.423 1.00 0.00 O HETATM 24 C21 UNL 1 6.549 -0.036 -1.144 1.00 0.00 C HETATM 25 C22 UNL 1 5.355 0.592 -0.276 1.00 0.00 C HETATM 26 O4 UNL 1 4.245 0.471 -1.136 1.00 0.00 O HETATM 27 C23 UNL 1 4.027 1.665 -1.755 1.00 0.00 C HETATM 28 C24 UNL 1 2.928 1.782 -2.744 1.00 0.00 C HETATM 29 O5 UNL 1 1.658 1.675 -2.354 1.00 0.00 O HETATM 30 C25 UNL 1 1.115 0.439 -2.068 1.00 0.00 C HETATM 31 O6 UNL 1 -0.280 0.638 -2.275 1.00 0.00 O HETATM 32 C26 UNL 1 -0.955 0.813 -1.086 1.00 0.00 C HETATM 33 C27 UNL 1 -1.721 2.104 -1.199 1.00 0.00 C HETATM 34 O7 UNL 1 -2.120 2.329 -2.500 1.00 0.00 O HETATM 35 C28 UNL 1 -2.968 2.097 -0.324 1.00 0.00 C HETATM 36 C29 UNL 1 -4.170 1.756 -1.147 1.00 0.00 C HETATM 37 O8 UNL 1 -2.765 1.253 0.726 1.00 0.00 O HETATM 38 C30 UNL 1 -2.645 -0.064 0.388 1.00 0.00 C HETATM 39 O9 UNL 1 -3.815 -0.784 0.611 1.00 0.00 O HETATM 40 C31 UNL 1 -3.701 -1.698 1.637 1.00 0.00 C HETATM 41 C32 UNL 1 -4.974 -2.368 2.014 1.00 0.00 C HETATM 42 C33 UNL 1 -4.879 -3.385 3.095 1.00 0.00 C HETATM 43 C34 UNL 1 -6.120 -2.087 1.401 1.00 0.00 C HETATM 44 C35 UNL 1 -7.370 -2.734 1.764 1.00 0.00 C HETATM 45 C36 UNL 1 -8.168 -3.430 0.769 1.00 0.00 C HETATM 46 C37 UNL 1 -8.868 -2.878 -0.349 1.00 0.00 C HETATM 47 C38 UNL 1 -9.511 -3.970 -1.271 1.00 0.00 C HETATM 48 C39 UNL 1 -9.061 -1.661 -0.759 1.00 0.00 C HETATM 49 C40 UNL 1 -8.582 -0.425 -0.137 1.00 0.00 C HETATM 50 C41 UNL 1 -9.732 0.582 0.042 1.00 0.00 C HETATM 51 C42 UNL 1 -10.764 0.047 0.933 1.00 0.00 C HETATM 52 C43 UNL 1 -10.410 -0.314 2.327 1.00 0.00 C HETATM 53 C44 UNL 1 -12.006 -0.101 0.518 1.00 0.00 C HETATM 54 C45 UNL 1 -13.024 -0.639 1.438 1.00 0.00 C HETATM 55 C46 UNL 1 -13.990 0.388 1.883 1.00 0.00 C HETATM 56 C47 UNL 1 -14.801 0.994 0.790 1.00 0.00 C HETATM 57 C48 UNL 1 -15.741 2.034 1.443 1.00 0.00 C HETATM 58 C49 UNL 1 -13.949 1.782 -0.133 1.00 0.00 C HETATM 59 C50 UNL 1 -13.153 2.753 0.288 1.00 0.00 C HETATM 60 O10 UNL 1 -15.552 0.094 0.049 1.00 0.00 O HETATM 61 C51 UNL 1 -16.519 -0.585 0.772 1.00 0.00 C HETATM 62 O11 UNL 1 -16.182 -1.946 0.709 1.00 0.00 O HETATM 63 C52 UNL 1 -16.913 -2.694 1.630 1.00 0.00 C HETATM 64 C53 UNL 1 -16.369 -2.652 3.019 1.00 0.00 C HETATM 65 O12 UNL 1 -15.062 -3.169 2.987 1.00 0.00 O HETATM 66 C54 UNL 1 -18.358 -2.251 1.546 1.00 0.00 C HETATM 67 O13 UNL 1 -19.256 -3.269 1.777 1.00 0.00 O HETATM 68 C55 UNL 1 -18.580 -1.762 0.107 1.00 0.00 C HETATM 69 O14 UNL 1 -17.833 -2.575 -0.741 1.00 0.00 O HETATM 70 C56 UNL 1 -17.853 -0.394 0.076 1.00 0.00 C HETATM 71 O15 UNL 1 -17.687 0.011 -1.235 1.00 0.00 O HETATM 72 C57 UNL 1 -18.406 1.159 -1.460 1.00 0.00 C HETATM 73 O16 UNL 1 -19.349 0.983 -2.466 1.00 0.00 O HETATM 74 C58 UNL 1 -20.271 1.993 -2.547 1.00 0.00 C HETATM 75 C59 UNL 1 -21.473 1.760 -1.650 1.00 0.00 C HETATM 76 O17 UNL 1 -21.205 1.656 -0.321 1.00 0.00 O HETATM 77 C60 UNL 1 -19.748 3.385 -2.467 1.00 0.00 C HETATM 78 O18 UNL 1 -20.616 4.100 -1.614 1.00 0.00 O HETATM 79 C61 UNL 1 -18.372 3.544 -1.909 1.00 0.00 C HETATM 80 O19 UNL 1 -18.395 4.090 -0.611 1.00 0.00 O HETATM 81 C62 UNL 1 -17.521 2.314 -1.950 1.00 0.00 C HETATM 82 O20 UNL 1 -17.033 2.063 -3.240 1.00 0.00 O HETATM 83 C63 UNL 1 -1.897 -0.372 -0.853 1.00 0.00 C HETATM 84 O21 UNL 1 -2.609 -0.591 -1.997 1.00 0.00 O HETATM 85 C64 UNL 1 1.567 -0.650 -2.932 1.00 0.00 C HETATM 86 O22 UNL 1 2.166 -1.654 -2.174 1.00 0.00 O HETATM 87 C65 UNL 1 2.479 -0.284 -4.040 1.00 0.00 C HETATM 88 O23 UNL 1 3.415 -1.333 -4.239 1.00 0.00 O HETATM 89 C66 UNL 1 3.194 0.995 -4.005 1.00 0.00 C HETATM 90 O24 UNL 1 4.593 0.746 -3.995 1.00 0.00 O HETATM 91 O25 UNL 1 5.261 -0.194 0.792 1.00 0.00 O HETATM 92 C67 UNL 1 4.782 -1.448 0.484 1.00 0.00 C HETATM 93 C68 UNL 1 4.400 -2.208 1.754 1.00 0.00 C HETATM 94 C69 UNL 1 5.748 -2.204 -0.357 1.00 0.00 C HETATM 95 O26 UNL 1 5.228 -3.452 -0.760 1.00 0.00 O HETATM 96 C70 UNL 1 6.137 -1.385 -1.578 1.00 0.00 C HETATM 97 O27 UNL 1 7.087 -2.090 -2.271 1.00 0.00 O HETATM 98 O28 UNL 1 18.751 1.664 0.826 1.00 0.00 O HETATM 99 C71 UNL 1 19.644 2.189 -0.017 1.00 0.00 C HETATM 100 O29 UNL 1 19.487 3.535 -0.204 1.00 0.00 O HETATM 101 C72 UNL 1 20.469 4.393 0.101 1.00 0.00 C HETATM 102 C73 UNL 1 21.381 4.749 -1.056 1.00 0.00 C HETATM 103 O30 UNL 1 22.357 5.630 -0.600 1.00 0.00 O HETATM 104 C74 UNL 1 21.213 4.020 1.332 1.00 0.00 C HETATM 105 O31 UNL 1 20.398 4.225 2.448 1.00 0.00 O HETATM 106 C75 UNL 1 21.746 2.609 1.322 1.00 0.00 C HETATM 107 O32 UNL 1 23.085 2.682 0.949 1.00 0.00 O HETATM 108 C76 UNL 1 21.043 1.736 0.335 1.00 0.00 C HETATM 109 O33 UNL 1 20.995 0.452 0.904 1.00 0.00 O HETATM 110 H1 UNL 1 18.698 -0.217 -1.917 1.00 0.00 H HETATM 111 H2 UNL 1 19.361 -1.853 -1.280 1.00 0.00 H HETATM 112 H3 UNL 1 18.734 -1.315 0.902 1.00 0.00 H HETATM 113 H4 UNL 1 16.772 -0.704 1.702 1.00 0.00 H HETATM 114 H5 UNL 1 17.814 0.396 2.634 1.00 0.00 H HETATM 115 H6 UNL 1 16.188 0.989 1.943 1.00 0.00 H HETATM 116 H7 UNL 1 16.339 2.086 -0.151 1.00 0.00 H HETATM 117 H8 UNL 1 17.216 1.200 -1.508 1.00 0.00 H HETATM 118 H9 UNL 1 15.052 0.325 0.318 1.00 0.00 H HETATM 119 H10 UNL 1 15.024 0.635 -1.477 1.00 0.00 H HETATM 120 H11 UNL 1 16.375 -1.376 -1.944 1.00 0.00 H HETATM 121 H12 UNL 1 15.045 -3.994 -1.574 1.00 0.00 H HETATM 122 H13 UNL 1 16.823 -3.434 -1.544 1.00 0.00 H HETATM 123 H14 UNL 1 16.078 -4.330 -0.153 1.00 0.00 H HETATM 124 H15 UNL 1 13.813 -3.282 0.481 1.00 0.00 H HETATM 125 H16 UNL 1 15.149 -3.123 1.608 1.00 0.00 H HETATM 126 H17 UNL 1 13.201 -0.845 0.785 1.00 0.00 H HETATM 127 H18 UNL 1 14.443 -0.672 2.060 1.00 0.00 H HETATM 128 H19 UNL 1 13.472 -2.238 3.512 1.00 0.00 H HETATM 129 H20 UNL 1 10.668 -1.925 4.258 1.00 0.00 H HETATM 130 H21 UNL 1 11.692 -3.444 4.195 1.00 0.00 H HETATM 131 H22 UNL 1 10.052 -3.320 3.357 1.00 0.00 H HETATM 132 H23 UNL 1 10.483 -3.090 0.967 1.00 0.00 H HETATM 133 H24 UNL 1 11.745 -2.092 0.279 1.00 0.00 H HETATM 134 H25 UNL 1 9.030 -1.205 1.514 1.00 0.00 H HETATM 135 H26 UNL 1 10.319 -1.000 -0.975 1.00 0.00 H HETATM 136 H27 UNL 1 11.403 0.542 1.452 1.00 0.00 H HETATM 137 H28 UNL 1 10.453 3.048 -0.907 1.00 0.00 H HETATM 138 H29 UNL 1 10.088 3.240 0.858 1.00 0.00 H HETATM 139 H30 UNL 1 11.613 2.473 0.321 1.00 0.00 H HETATM 140 H31 UNL 1 6.576 0.696 -1.971 1.00 0.00 H HETATM 141 H32 UNL 1 5.612 1.648 -0.199 1.00 0.00 H HETATM 142 H33 UNL 1 3.882 2.418 -0.916 1.00 0.00 H HETATM 143 H34 UNL 1 4.964 2.062 -2.261 1.00 0.00 H HETATM 144 H35 UNL 1 3.028 2.880 -3.113 1.00 0.00 H HETATM 145 H36 UNL 1 1.224 0.319 -0.980 1.00 0.00 H HETATM 146 H37 UNL 1 -0.259 0.814 -0.206 1.00 0.00 H HETATM 147 H38 UNL 1 -1.074 2.921 -0.793 1.00 0.00 H HETATM 148 H39 UNL 1 -1.987 1.522 -3.036 1.00 0.00 H HETATM 149 H40 UNL 1 -3.106 3.174 0.068 1.00 0.00 H HETATM 150 H41 UNL 1 -4.586 0.808 -0.820 1.00 0.00 H HETATM 151 H42 UNL 1 -4.937 2.585 -1.015 1.00 0.00 H HETATM 152 H43 UNL 1 -3.911 1.738 -2.250 1.00 0.00 H HETATM 153 H44 UNL 1 -1.957 -0.483 1.232 1.00 0.00 H HETATM 154 H45 UNL 1 -3.400 -1.084 2.541 1.00 0.00 H HETATM 155 H46 UNL 1 -2.901 -2.437 1.525 1.00 0.00 H HETATM 156 H47 UNL 1 -5.668 -3.251 3.863 1.00 0.00 H HETATM 157 H48 UNL 1 -4.980 -4.436 2.711 1.00 0.00 H HETATM 158 H49 UNL 1 -3.918 -3.268 3.668 1.00 0.00 H HETATM 159 H50 UNL 1 -6.009 -1.339 0.600 1.00 0.00 H HETATM 160 H51 UNL 1 -7.063 -3.574 2.520 1.00 0.00 H HETATM 161 H52 UNL 1 -7.992 -2.092 2.480 1.00 0.00 H HETATM 162 H53 UNL 1 -7.560 -4.367 0.391 1.00 0.00 H HETATM 163 H54 UNL 1 -8.962 -4.034 1.382 1.00 0.00 H HETATM 164 H55 UNL 1 -9.525 -3.606 -2.297 1.00 0.00 H HETATM 165 H56 UNL 1 -10.531 -4.178 -0.931 1.00 0.00 H HETATM 166 H57 UNL 1 -8.917 -4.891 -1.212 1.00 0.00 H HETATM 167 H58 UNL 1 -9.678 -1.560 -1.706 1.00 0.00 H HETATM 168 H59 UNL 1 -8.160 -0.503 0.874 1.00 0.00 H HETATM 169 H60 UNL 1 -7.835 0.095 -0.777 1.00 0.00 H HETATM 170 H61 UNL 1 -9.294 1.492 0.534 1.00 0.00 H HETATM 171 H62 UNL 1 -10.120 0.810 -0.983 1.00 0.00 H HETATM 172 H63 UNL 1 -9.351 -0.049 2.564 1.00 0.00 H HETATM 173 H64 UNL 1 -11.059 0.167 3.077 1.00 0.00 H HETATM 174 H65 UNL 1 -10.474 -1.415 2.485 1.00 0.00 H HETATM 175 H66 UNL 1 -12.271 0.136 -0.493 1.00 0.00 H HETATM 176 H67 UNL 1 -13.538 -1.497 0.890 1.00 0.00 H HETATM 177 H68 UNL 1 -12.462 -1.098 2.313 1.00 0.00 H HETATM 178 H69 UNL 1 -14.641 0.024 2.732 1.00 0.00 H HETATM 179 H70 UNL 1 -13.459 1.272 2.378 1.00 0.00 H HETATM 180 H71 UNL 1 -15.529 3.022 1.043 1.00 0.00 H HETATM 181 H72 UNL 1 -15.545 2.049 2.531 1.00 0.00 H HETATM 182 H73 UNL 1 -16.758 1.683 1.298 1.00 0.00 H HETATM 183 H74 UNL 1 -13.968 1.583 -1.216 1.00 0.00 H HETATM 184 H75 UNL 1 -12.559 3.292 -0.424 1.00 0.00 H HETATM 185 H76 UNL 1 -13.102 3.006 1.339 1.00 0.00 H HETATM 186 H77 UNL 1 -16.520 -0.245 1.824 1.00 0.00 H HETATM 187 H78 UNL 1 -16.872 -3.746 1.285 1.00 0.00 H HETATM 188 H79 UNL 1 -16.971 -3.306 3.663 1.00 0.00 H HETATM 189 H80 UNL 1 -16.363 -1.636 3.471 1.00 0.00 H HETATM 190 H81 UNL 1 -14.410 -2.469 3.295 1.00 0.00 H HETATM 191 H82 UNL 1 -18.516 -1.416 2.232 1.00 0.00 H HETATM 192 H83 UNL 1 -19.093 -4.012 1.167 1.00 0.00 H HETATM 193 H84 UNL 1 -19.631 -1.684 -0.154 1.00 0.00 H HETATM 194 H85 UNL 1 -18.345 -3.271 -1.197 1.00 0.00 H HETATM 195 H86 UNL 1 -18.498 0.320 0.593 1.00 0.00 H HETATM 196 H87 UNL 1 -18.941 1.533 -0.581 1.00 0.00 H HETATM 197 H88 UNL 1 -20.721 1.887 -3.597 1.00 0.00 H HETATM 198 H89 UNL 1 -22.238 2.546 -1.799 1.00 0.00 H HETATM 199 H90 UNL 1 -21.972 0.820 -2.025 1.00 0.00 H HETATM 200 H91 UNL 1 -21.157 2.565 0.069 1.00 0.00 H HETATM 201 H92 UNL 1 -19.793 3.853 -3.481 1.00 0.00 H HETATM 202 H93 UNL 1 -20.416 5.076 -1.742 1.00 0.00 H HETATM 203 H94 UNL 1 -17.844 4.325 -2.524 1.00 0.00 H HETATM 204 H95 UNL 1 -17.448 4.272 -0.386 1.00 0.00 H HETATM 205 H96 UNL 1 -16.687 2.434 -1.244 1.00 0.00 H HETATM 206 H97 UNL 1 -17.797 2.035 -3.867 1.00 0.00 H HETATM 207 H98 UNL 1 -1.183 -1.222 -0.638 1.00 0.00 H HETATM 208 H99 UNL 1 -2.531 -1.489 -2.397 1.00 0.00 H HETATM 209 HA0 UNL 1 0.682 -1.187 -3.420 1.00 0.00 H HETATM 210 HA1 UNL 1 2.237 -2.521 -2.635 1.00 0.00 H HETATM 211 HA2 UNL 1 1.906 -0.302 -5.031 1.00 0.00 H HETATM 212 HA3 UNL 1 2.848 -2.116 -4.525 1.00 0.00 H HETATM 213 HA4 UNL 1 3.011 1.648 -4.894 1.00 0.00 H HETATM 214 HA5 UNL 1 5.077 1.404 -4.571 1.00 0.00 H HETATM 215 HA6 UNL 1 3.827 -1.364 -0.090 1.00 0.00 H HETATM 216 HA7 UNL 1 3.981 -3.185 1.504 1.00 0.00 H HETATM 217 HA8 UNL 1 3.565 -1.616 2.232 1.00 0.00 H HETATM 218 HA9 UNL 1 5.211 -2.289 2.478 1.00 0.00 H HETATM 219 HB0 UNL 1 6.659 -2.430 0.231 1.00 0.00 H HETATM 220 HB1 UNL 1 5.976 -4.080 -0.804 1.00 0.00 H HETATM 221 HB2 UNL 1 5.198 -1.294 -2.176 1.00 0.00 H HETATM 222 HB3 UNL 1 7.441 -2.879 -1.789 1.00 0.00 H HETATM 223 HB4 UNL 1 19.469 1.730 -1.042 1.00 0.00 H HETATM 224 HB5 UNL 1 19.962 5.389 0.345 1.00 0.00 H HETATM 225 HB6 UNL 1 20.807 5.330 -1.833 1.00 0.00 H HETATM 226 HB7 UNL 1 21.862 3.896 -1.521 1.00 0.00 H HETATM 227 HB8 UNL 1 22.024 6.369 -0.054 1.00 0.00 H HETATM 228 HB9 UNL 1 22.058 4.768 1.437 1.00 0.00 H HETATM 229 HC0 UNL 1 20.664 3.606 3.204 1.00 0.00 H HETATM 230 HC1 UNL 1 21.729 2.193 2.358 1.00 0.00 H HETATM 231 HC2 UNL 1 23.613 2.889 1.774 1.00 0.00 H HETATM 232 HC3 UNL 1 21.665 1.628 -0.579 1.00 0.00 H HETATM 233 HC4 UNL 1 21.720 -0.131 0.600 1.00 0.00 H CONECT 1 2 2 110 111 CONECT 2 3 112 CONECT 3 4 5 98 CONECT 4 113 114 115 CONECT 5 6 116 117 CONECT 6 7 118 119 CONECT 7 8 8 120 CONECT 8 9 10 CONECT 9 121 122 123 CONECT 10 11 124 125 CONECT 11 12 126 127 CONECT 12 13 13 128 CONECT 13 14 15 CONECT 14 129 130 131 CONECT 15 16 132 133 CONECT 16 17 18 134 CONECT 17 135 CONECT 18 19 19 136 CONECT 19 20 21 CONECT 20 137 138 139 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 96 140 CONECT 25 26 91 141 CONECT 26 27 CONECT 27 28 142 143 CONECT 28 29 89 144 CONECT 29 30 CONECT 30 31 85 145 CONECT 31 32 CONECT 32 33 83 146 CONECT 33 34 35 147 CONECT 34 148 CONECT 35 36 37 149 CONECT 36 150 151 152 CONECT 37 38 CONECT 38 39 83 153 CONECT 39 40 CONECT 40 41 154 155 CONECT 41 42 43 43 CONECT 42 156 157 158 CONECT 43 44 159 CONECT 44 45 160 161 CONECT 45 46 162 163 CONECT 46 47 48 48 CONECT 47 164 165 166 CONECT 48 49 167 CONECT 49 50 168 169 CONECT 50 51 170 171 CONECT 51 52 53 53 CONECT 52 172 173 174 CONECT 53 54 175 CONECT 54 55 176 177 CONECT 55 56 178 179 CONECT 56 57 58 60 CONECT 57 180 181 182 CONECT 58 59 59 183 CONECT 59 184 185 CONECT 60 61 CONECT 61 62 70 186 CONECT 62 63 CONECT 63 64 66 187 CONECT 64 65 188 189 CONECT 65 190 CONECT 66 67 68 191 CONECT 67 192 CONECT 68 69 70 193 CONECT 69 194 CONECT 70 71 195 CONECT 71 72 CONECT 72 73 81 196 CONECT 73 74 CONECT 74 75 77 197 CONECT 75 76 198 199 CONECT 76 200 CONECT 77 78 79 201 CONECT 78 202 CONECT 79 80 81 203 CONECT 80 204 CONECT 81 82 205 CONECT 82 206 CONECT 83 84 207 CONECT 84 208 CONECT 85 86 87 209 CONECT 86 210 CONECT 87 88 89 211 CONECT 88 212 CONECT 89 90 213 CONECT 90 214 CONECT 91 92 CONECT 92 93 94 215 CONECT 93 216 217 218 CONECT 94 95 96 219 CONECT 95 220 CONECT 96 97 221 CONECT 97 222 CONECT 98 99 CONECT 99 100 108 223 CONECT 100 101 CONECT 101 102 104 224 CONECT 102 103 225 226 CONECT 103 227 CONECT 104 105 106 228 CONECT 105 229 CONECT 106 107 108 230 CONECT 107 231 CONECT 108 109 232 CONECT 109 233 END SMILES for HMDB0034044 (Capsianside A)CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C/C(O)C\C(C)=C/CC\C(C)=C/CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O INCHI for HMDB0034044 (Capsianside A)InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20-,38-27+,39-26-,40-24-,41-25+,42-31- 3D Structure for HMDB0034044 (Capsianside A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H124O33 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1565.778 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1564.802486494 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2Z,6Z,10Z)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 116107-40-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C/C(O)C\C(C)=C/CC\C(C)=C/CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20-,38-27+,39-26-,40-24-,41-25+,42-31- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KUPGGXGLYVOMMG-UOSNZFRRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sophorolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB012286 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751514 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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