Showing metabocard for Heterophylliin C (HMDB0039254)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:38:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039254 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heterophylliin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate has been detected, but not quantified in, herbs and spices. This could make 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039254 (Heterophylliin C)
Mrv0541 09121200382D
134149 0 0 0 0 999 V2000
-6.4417 -4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4417 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 -3.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4417 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4417 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3318 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0039254 (Heterophylliin C)HMDB0039254
RDKit 3D
Heterophylliin C
188203 0 0 0 0 0 0 0 0999 V2000
-7.7623 2.5069 -2.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.2960 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2999 0.5703 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 0.9304 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 0.4808 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 -0.8728 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -1.7451 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 -2.4515 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -2.1211 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -1.9436 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -2.2864 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -2.1876 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 -1.9526 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -0.9707 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -0.1859 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 0.5940 -2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 0.0187 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.7974 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 2.2114 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 2.6420 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 4.0704 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3363 4.2498 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2614 5.0346 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1678 5.5609 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5294 5.4548 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5997 6.8832 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6856 7.4970 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7117 8.8917 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7664 6.7856 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9136 7.3857 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7286 5.4150 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 4.7782 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6221 4.7064 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9189 3.2761 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2484 2.1996 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 0.9070 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9272 0.6811 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3840 -0.6453 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5681 1.7385 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7261 1.4984 1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1002 3.0185 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8376 4.0015 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0217 2.1923 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2334 1.7509 -3.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7533 2.5993 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 1.8641 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9186 0.5148 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9519 0.4982 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4554 0.0230 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2599 0.7779 2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1903 -1.1961 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0893 -1.0628 2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9117 -2.0423 3.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 -1.8575 4.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8433 -3.2686 2.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6879 -4.2764 3.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9939 -3.4536 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9859 -4.7076 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -2.4051 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3222 -2.8152 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -2.8180 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -3.4188 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2225 -3.9810 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6608 -4.5523 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5726 -3.9789 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4372 -4.5353 -3.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0967 -3.4033 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5030 -3.4139 -0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -2.2410 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1616 -3.1589 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 -0.9530 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 0.2343 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -0.8533 -3.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -1.6869 -4.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 -1.5396 -5.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -2.6967 -3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -3.5184 -4.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0039254 (Heterophylliin C)
Mrv0541 09121200382D
134149 0 0 0 0 999 V2000
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129130 1 0 0 0 0
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132133 1 0 0 0 0
133134 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039254
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)OC3OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC34)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2
> <INCHI_KEY>
WUZNCOSZTLIRDF-UHFFFAOYSA-N
> <FORMULA>
C82H54O52
> <MOLECULAR_WEIGHT>
1871.275
> <EXACT_MASS>
1870.158112072
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
163.4819997571808
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.91
> <JCHEM_LOGP>
5.921000013999998
> <ALOGPS_LOGS>
-2.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.218165666034885
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.541418145600426
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228802536
> <JCHEM_POLAR_SURFACE_AREA>
888.3600000000007
> <JCHEM_REFRACTIVITY>
424.7134999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039254 (Heterophylliin C)HMDB0039254
RDKit 3D
Heterophylliin C
188203 0 0 0 0 0 0 0 0999 V2000
-7.7623 2.5069 -2.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 1.2960 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2999 0.5703 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 0.9304 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 0.4808 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 -0.8728 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -1.7451 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 -2.4515 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -2.1211 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -1.9436 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -2.2864 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -2.1876 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 -1.9526 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -0.9707 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -0.1859 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 0.5940 -2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 0.0187 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.7974 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 2.2114 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 2.6420 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 4.0704 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3363 4.2498 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2614 5.0346 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1678 5.5609 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5294 5.4548 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5997 6.8832 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6856 7.4970 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7117 8.8917 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7664 6.7856 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9136 7.3857 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7286 5.4150 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 4.7782 -1.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6221 4.7064 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9189 3.2761 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2484 2.1996 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 0.9070 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9272 0.6811 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3840 -0.6453 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5681 1.7385 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7261 1.4984 1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1002 3.0185 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8376 4.0015 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0217 2.1923 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2334 1.7509 -3.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7533 2.5993 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 1.8641 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9186 0.5148 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9519 0.4982 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4554 0.0230 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2599 0.7779 2.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1903 -1.1961 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0893 -1.0628 2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9117 -2.0423 3.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 -1.8575 4.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8433 -3.2686 2.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6879 -4.2764 3.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9939 -3.4536 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9859 -4.7076 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -2.4051 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3222 -2.8152 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -2.8180 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -3.4188 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2225 -3.9810 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6608 -4.5523 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5726 -3.9789 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4372 -4.5353 -3.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0967 -3.4033 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5030 -3.4139 -0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -2.2410 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1616 -3.1589 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 -0.9530 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 0.2343 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -0.8533 -3.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -1.6869 -4.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 -1.5396 -5.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -2.6967 -3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -3.5184 -4.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -2.8263 -2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -3.8272 -1.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -2.8308 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 -3.1727 1.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -3.0317 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 -3.5730 3.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -2.6866 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 -3.1676 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -2.4516 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7810 -3.1858 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6976 -4.5051 3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6830 -5.0425 4.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5852 -5.1538 3.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 -6.5166 3.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -4.5220 2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -5.3224 2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2796 -1.1225 2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 -0.7361 3.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 0.0963 2.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 0.8965 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9293 0.8035 1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 1.6448 1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4431 2.8653 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7407 3.8763 0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6474 3.3342 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6010 4.5505 2.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6937 5.1459 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5410 6.4062 4.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8858 4.4939 3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9761 5.0962 4.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9937 3.2384 2.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2680 2.7042 2.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9345 2.6638 2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9225 1.3091 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6198 1.0428 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6805 1.8471 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3507 -0.0304 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0899 -0.2773 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3198 -0.8421 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9369 -1.9669 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6311 -0.5608 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8606 0.4727 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1350 0.5351 3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0586 1.2445 4.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1838 -0.5229 3.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -0.5871 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3465 -1.3322 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7683 -2.4576 2.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8685 0.6682 -2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1838 1.0081 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9885 0.4655 -4.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3078 0.8693 -4.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5004 -0.4841 -4.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2922 -1.0505 -5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1751 -0.8587 -4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6882 -1.8333 -5.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3999 -0.3042 -3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 2.0327 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 0.7625 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 1.1815 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 -1.4888 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 0.7967 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 2.6938 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 4.7523 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9316 4.0141 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8053 7.5409 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9192 9.4113 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 8.3831 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1022 3.8401 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3268 0.0194 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2038 -0.8694 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1576 0.6355 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6576 3.8155 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 1.7651 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 -0.1948 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1744 -0.1041 3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3804 -2.5996 4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7287 -5.1848 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5349 -5.4737 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 -3.4755 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 -4.5383 -3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9958 -4.9483 -3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0726 -3.8383 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 0.9887 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -0.0566 -4.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -2.1687 -6.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -4.2628 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -4.4998 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -3.0107 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -3.8051 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -2.6007 3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6488 -6.0253 4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 -7.1230 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -6.2530 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 1.9644 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8550 1.2388 2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6855 5.1640 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3924 6.7782 4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8632 4.6112 4.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4735 1.8092 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2162 1.6713 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9676 -1.0069 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4682 -2.1494 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5793 -1.2463 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0092 -1.7514 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4946 -2.2195 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5787 1.7621 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6671 1.6754 -3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1973 -1.5854 -6.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7004 -2.0453 -5.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3616 -0.6180 -3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
27 29 2 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
35 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 2 0
52 53 1 0
53 54 1 0
53 55 2 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 2 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
63 65 2 0
65 66 1 0
65 67 1 0
67 68 1 0
61 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
14 73 2 0
73 74 1 0
74 75 1 0
74 76 2 0
76 77 1 0
76 78 1 0
78 79 1 0
11 80 2 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 2 0
84 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 2 0
92 93 1 0
86 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 2 0
100102 1 0
102103 2 0
103104 1 0
104105 1 0
104106 2 0
106107 1 0
106108 1 0
108109 1 0
108110 2 0
110111 1 0
111112 1 0
112113 1 0
112114 2 0
114115 1 0
114116 1 0
116117 1 0
116118 2 0
118119 1 0
119120 1 0
120121 2 0
120122 1 0
122123 1 0
123124 1 0
124125 1 0
2126 1 0
126127 2 0
127128 1 0
128129 1 0
128130 2 0
130131 1 0
130132 1 0
132133 1 0
132134 2 0
97 4 1 0
123 98 1 0
134126 1 0
84 9 1 0
92 85 1 0
110102 1 0
119111 2 0
78 13 2 0
124118 1 0
72 18 1 0
46 20 1 0
72 47 1 0
33 25 1 0
41 34 1 0
59 51 1 0
67 60 2 0
4135 1 0
5136 1 0
5137 1 0
10138 1 0
18139 1 0
20140 1 0
21141 1 0
21142 1 0
26143 1 0
28144 1 0
30145 1 0
32146 1 0
36147 1 0
38148 1 0
40149 1 0
42150 1 0
46151 1 0
47152 1 0
52153 1 0
54154 1 0
56155 1 0
58156 1 0
62157 1 0
64158 1 0
66159 1 0
68160 1 0
72161 1 0
73162 1 0
75163 1 0
77164 1 0
79165 1 0
81166 1 0
83167 1 0
87168 1 0
89169 1 0
91170 1 0
93171 1 0
97172 1 0
98173 1 0
103174 1 0
105175 1 0
107176 1 0
109177 1 0
113178 1 0
115179 1 0
117180 1 0
123181 1 0
124182 1 0
125183 1 0
127184 1 0
129185 1 0
131186 1 0
133187 1 0
134188 1 0
M END
PDB for HMDB0039254 (Heterophylliin C)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 O UNK 0 -12.025 -7.996 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -12.025 -6.812 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.722 -6.101 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.722 -4.561 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.025 -3.850 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -12.025 -2.428 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.722 -1.599 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.722 -0.058 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -12.025 0.651 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -12.025 2.191 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -9.536 -7.996 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -9.182 -6.219 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.641 -6.219 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.759 -4.679 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.219 -3.850 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.916 -4.204 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.087 -3.258 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.442 -2.072 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.494 -1.124 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.205 1.007 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.864 1.007 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -14.631 -6.812 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -13.328 -6.101 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.328 -4.561 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -14.631 -3.731 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -14.631 0.651 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -13.328 -0.058 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.328 -1.599 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -14.631 -2.428 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -9.300 -3.968 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -9.300 -2.428 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.759 -2.309 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.456 -2.664 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.627 -1.718 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.982 -0.532 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.641 1.244 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -9.419 1.244 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.902 -3.613 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.599 -3.613 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.362 -2.428 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 0.415 4.324 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.125 4.324 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.836 3.021 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.376 3.021 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.087 4.324 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.376 5.746 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.087 7.049 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -10.366 6.693 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.945 5.864 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.945 4.324 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.641 3.613 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.338 4.324 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.338 5.864 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.641 6.693 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.641 8.234 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.836 5.746 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.007 7.049 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -5.627 7.167 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 1.007 -7.996 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 1.007 -6.575 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.296 -5.864 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.296 -4.324 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.007 -3.613 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 1.007 -2.072 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.546 -1.244 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.849 -1.953 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.153 -1.244 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.153 0.295 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.574 1.244 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.996 0.414 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.300 1.244 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.300 2.666 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.945 4.443 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 3.613 -6.575 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 2.309 -5.864 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.309 -4.324 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 3.613 -3.613 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 5.153 -3.495 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 5.863 -2.547 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 7.285 -2.547 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 7.285 -3.968 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.945 -3.968 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 9.654 -5.035 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 9.654 -6.338 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 8.351 -7.048 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 1.126 1.126 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 2.546 0.295 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.849 1.126 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 3.849 2.666 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 6.931 4.798 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 7.996 3.495 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 6.574 2.666 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 5.271 3.495 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 6.693 -1.007 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 7.759 -0.651 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 8.945 -1.835 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.654 -2.902 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 10.840 -2.902 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 10.958 -1.362 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 10.129 5.153 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 11.314 4.206 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 6.574 11.432 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 7.285 10.247 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 8.708 10.247 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 9.417 11.432 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 9.654 -11.669 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 10.366 -10.365 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 9.654 -9.062 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 10.366 -7.641 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 11.906 -7.641 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 12.735 -9.062 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 11.906 -10.365 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 12.735 -11.669 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 14.275 -9.062 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 5.153 9.063 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 6.574 9.063 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 7.285 7.878 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 8.708 7.878 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 9.417 9.063 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 11.077 9.063 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 11.906 7.760 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.446 7.760 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 14.157 9.063 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 14.631 7.641 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 11.077 11.669 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 11.906 10.366 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 13.446 10.366 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 14.157 11.669 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 13.446 -5.390 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 14.157 -3.850 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 11.551 -3.968 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 12.262 -2.428 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 12.143 1.481 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 13.209 0.414 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 CONECT 3 2 4 CONECT 4 3 5 12 CONECT 5 4 6 24 CONECT 6 5 7 28 CONECT 7 6 8 31 CONECT 8 7 9 CONECT 9 8 10 27 CONECT 10 9 CONECT 11 12 CONECT 12 4 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 33 CONECT 16 15 17 CONECT 17 16 18 38 CONECT 18 17 19 34 CONECT 19 18 20 CONECT 20 19 21 44 CONECT 21 20 CONECT 22 23 CONECT 23 2 22 24 CONECT 24 5 23 25 CONECT 25 24 CONECT 26 27 CONECT 27 9 26 28 CONECT 28 6 27 29 CONECT 29 28 CONECT 30 31 CONECT 31 7 30 32 CONECT 32 31 33 CONECT 33 15 32 34 CONECT 34 18 33 35 CONECT 35 34 36 CONECT 36 35 37 51 CONECT 37 36 CONECT 38 17 39 CONECT 39 38 40 62 CONECT 40 39 CONECT 41 42 CONECT 42 41 43 56 CONECT 43 42 44 CONECT 44 20 43 45 CONECT 45 44 46 52 CONECT 46 45 47 56 CONECT 47 46 CONECT 48 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 36 50 52 CONECT 52 45 51 53 CONECT 53 52 54 58 CONECT 54 49 53 55 CONECT 55 54 CONECT 56 42 46 57 CONECT 57 56 CONECT 58 53 CONECT 59 60 CONECT 60 59 61 75 CONECT 61 60 62 CONECT 62 39 61 63 CONECT 63 62 64 76 CONECT 64 63 65 CONECT 65 64 66 87 CONECT 66 65 67 CONECT 67 66 68 79 CONECT 68 67 69 88 CONECT 69 68 70 92 CONECT 70 69 71 95 CONECT 71 70 72 CONECT 72 71 73 91 CONECT 73 72 CONECT 74 75 CONECT 75 60 74 76 CONECT 76 63 75 77 CONECT 77 76 CONECT 78 79 CONECT 79 67 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 97 CONECT 83 82 84 CONECT 84 83 85 109 CONECT 85 84 CONECT 86 87 CONECT 87 65 86 88 CONECT 88 68 87 89 CONECT 89 88 CONECT 90 91 CONECT 91 72 90 92 CONECT 92 69 91 93 CONECT 93 92 CONECT 94 95 CONECT 95 70 94 96 CONECT 96 95 97 CONECT 97 82 96 98 CONECT 98 97 99 131 CONECT 99 98 100 CONECT 100 99 101 118 CONECT 101 100 CONECT 102 103 CONECT 103 102 104 116 CONECT 104 103 105 119 CONECT 105 104 CONECT 106 107 CONECT 107 106 108 112 CONECT 108 107 109 CONECT 109 84 108 110 CONECT 110 109 111 CONECT 111 110 112 114 CONECT 112 107 111 113 CONECT 113 112 CONECT 114 111 CONECT 115 116 CONECT 116 103 115 117 CONECT 117 116 118 CONECT 118 100 117 119 CONECT 119 104 118 120 CONECT 120 119 121 126 CONECT 121 120 122 133 CONECT 122 121 123 130 CONECT 123 122 124 127 CONECT 124 123 CONECT 125 126 CONECT 126 120 125 127 CONECT 127 123 126 128 CONECT 128 127 CONECT 129 130 CONECT 130 122 129 131 CONECT 131 98 130 132 CONECT 132 131 133 CONECT 133 121 132 134 CONECT 134 133 MASTER 0 0 0 0 0 0 0 0 134 0 298 0 END 3D PDB for HMDB0039254 (Heterophylliin C)COMPND HMDB0039254 HETATM 1 O1 UNL 1 -7.762 2.507 -2.012 1.00 0.00 O HETATM 2 C1 UNL 1 -7.962 1.296 -2.013 1.00 0.00 C HETATM 3 O2 UNL 1 -7.300 0.570 -1.073 1.00 0.00 O HETATM 4 C2 UNL 1 -6.371 0.930 -0.124 1.00 0.00 C HETATM 5 C3 UNL 1 -4.975 0.481 -0.660 1.00 0.00 C HETATM 6 O3 UNL 1 -4.772 -0.873 -0.665 1.00 0.00 O HETATM 7 C4 UNL 1 -3.728 -1.745 -0.691 1.00 0.00 C HETATM 8 O4 UNL 1 -3.719 -2.452 -1.819 1.00 0.00 O HETATM 9 C5 UNL 1 -2.625 -2.121 0.161 1.00 0.00 C HETATM 10 C6 UNL 1 -1.357 -1.944 -0.449 1.00 0.00 C HETATM 11 C7 UNL 1 -0.174 -2.286 0.129 1.00 0.00 C HETATM 12 O5 UNL 1 1.108 -2.188 -0.459 1.00 0.00 O HETATM 13 C8 UNL 1 1.125 -1.953 -1.816 1.00 0.00 C HETATM 14 C9 UNL 1 1.840 -0.971 -2.389 1.00 0.00 C HETATM 15 C10 UNL 1 2.840 -0.186 -1.767 1.00 0.00 C HETATM 16 O6 UNL 1 3.494 0.594 -2.614 1.00 0.00 O HETATM 17 O7 UNL 1 3.381 0.019 -0.510 1.00 0.00 O HETATM 18 C11 UNL 1 4.493 0.797 -0.298 1.00 0.00 C HETATM 19 O8 UNL 1 4.436 2.211 -0.090 1.00 0.00 O HETATM 20 C12 UNL 1 5.764 2.642 -0.033 1.00 0.00 C HETATM 21 C13 UNL 1 6.012 4.070 -0.522 1.00 0.00 C HETATM 22 O9 UNL 1 7.336 4.250 -0.225 1.00 0.00 O HETATM 23 C14 UNL 1 8.261 5.035 0.350 1.00 0.00 C HETATM 24 O10 UNL 1 8.168 5.561 1.562 1.00 0.00 O HETATM 25 C15 UNL 1 9.529 5.455 -0.239 1.00 0.00 C HETATM 26 C16 UNL 1 9.600 6.883 -0.408 1.00 0.00 C HETATM 27 C17 UNL 1 10.686 7.497 -0.935 1.00 0.00 C HETATM 28 O11 UNL 1 10.712 8.892 -1.076 1.00 0.00 O HETATM 29 C18 UNL 1 11.766 6.786 -1.333 1.00 0.00 C HETATM 30 O12 UNL 1 12.914 7.386 -1.889 1.00 0.00 O HETATM 31 C19 UNL 1 11.729 5.415 -1.184 1.00 0.00 C HETATM 32 O13 UNL 1 12.886 4.778 -1.627 1.00 0.00 O HETATM 33 C20 UNL 1 10.622 4.706 -0.635 1.00 0.00 C HETATM 34 C21 UNL 1 10.919 3.276 -0.504 1.00 0.00 C HETATM 35 C22 UNL 1 10.248 2.200 -1.058 1.00 0.00 C HETATM 36 C23 UNL 1 10.778 0.907 -0.854 1.00 0.00 C HETATM 37 C24 UNL 1 11.927 0.681 -0.125 1.00 0.00 C HETATM 38 O14 UNL 1 12.384 -0.645 0.026 1.00 0.00 O HETATM 39 C25 UNL 1 12.568 1.738 0.416 1.00 0.00 C HETATM 40 O15 UNL 1 13.726 1.498 1.158 1.00 0.00 O HETATM 41 C26 UNL 1 12.100 3.018 0.247 1.00 0.00 C HETATM 42 O16 UNL 1 12.838 4.002 0.846 1.00 0.00 O HETATM 43 C27 UNL 1 9.022 2.192 -1.852 1.00 0.00 C HETATM 44 O17 UNL 1 9.233 1.751 -3.069 1.00 0.00 O HETATM 45 O18 UNL 1 7.753 2.599 -1.425 1.00 0.00 O HETATM 46 C28 UNL 1 6.663 1.864 -0.972 1.00 0.00 C HETATM 47 C29 UNL 1 6.919 0.515 -0.388 1.00 0.00 C HETATM 48 O19 UNL 1 7.952 0.498 0.462 1.00 0.00 O HETATM 49 C30 UNL 1 8.455 0.023 1.608 1.00 0.00 C HETATM 50 O20 UNL 1 8.260 0.778 2.662 1.00 0.00 O HETATM 51 C31 UNL 1 9.190 -1.196 1.899 1.00 0.00 C HETATM 52 C32 UNL 1 10.089 -1.063 2.982 1.00 0.00 C HETATM 53 C33 UNL 1 10.912 -2.042 3.454 1.00 0.00 C HETATM 54 O21 UNL 1 11.777 -1.857 4.521 1.00 0.00 O HETATM 55 C34 UNL 1 10.843 -3.269 2.794 1.00 0.00 C HETATM 56 O22 UNL 1 11.688 -4.276 3.268 1.00 0.00 O HETATM 57 C35 UNL 1 9.994 -3.454 1.744 1.00 0.00 C HETATM 58 O23 UNL 1 9.986 -4.708 1.163 1.00 0.00 O HETATM 59 C36 UNL 1 9.138 -2.405 1.266 1.00 0.00 C HETATM 60 C37 UNL 1 8.322 -2.815 0.088 1.00 0.00 C HETATM 61 C38 UNL 1 6.964 -2.818 -0.087 1.00 0.00 C HETATM 62 C39 UNL 1 6.457 -3.419 -1.273 1.00 0.00 C HETATM 63 C40 UNL 1 7.223 -3.981 -2.237 1.00 0.00 C HETATM 64 O24 UNL 1 6.661 -4.552 -3.386 1.00 0.00 O HETATM 65 C41 UNL 1 8.573 -3.979 -2.076 1.00 0.00 C HETATM 66 O25 UNL 1 9.437 -4.535 -3.022 1.00 0.00 O HETATM 67 C42 UNL 1 9.097 -3.403 -0.927 1.00 0.00 C HETATM 68 O26 UNL 1 10.503 -3.414 -0.779 1.00 0.00 O HETATM 69 C43 UNL 1 5.892 -2.241 0.747 1.00 0.00 C HETATM 70 O27 UNL 1 5.162 -3.159 1.273 1.00 0.00 O HETATM 71 O28 UNL 1 5.559 -0.953 1.029 1.00 0.00 O HETATM 72 C44 UNL 1 5.628 0.234 0.453 1.00 0.00 C HETATM 73 C45 UNL 1 1.712 -0.853 -3.800 1.00 0.00 C HETATM 74 C46 UNL 1 0.921 -1.687 -4.535 1.00 0.00 C HETATM 75 O29 UNL 1 0.812 -1.540 -5.918 1.00 0.00 O HETATM 76 C47 UNL 1 0.207 -2.697 -3.926 1.00 0.00 C HETATM 77 O30 UNL 1 -0.574 -3.518 -4.715 1.00 0.00 O HETATM 78 C48 UNL 1 0.309 -2.826 -2.580 1.00 0.00 C HETATM 79 O31 UNL 1 -0.394 -3.827 -1.935 1.00 0.00 O HETATM 80 C49 UNL 1 -0.194 -2.831 1.403 1.00 0.00 C HETATM 81 O32 UNL 1 1.019 -3.173 1.995 1.00 0.00 O HETATM 82 C50 UNL 1 -1.391 -3.032 2.068 1.00 0.00 C HETATM 83 O33 UNL 1 -1.305 -3.573 3.320 1.00 0.00 O HETATM 84 C51 UNL 1 -2.581 -2.687 1.445 1.00 0.00 C HETATM 85 C52 UNL 1 -3.765 -3.168 2.233 1.00 0.00 C HETATM 86 C53 UNL 1 -4.909 -2.452 2.725 1.00 0.00 C HETATM 87 C54 UNL 1 -5.781 -3.186 3.475 1.00 0.00 C HETATM 88 C55 UNL 1 -5.698 -4.505 3.801 1.00 0.00 C HETATM 89 O34 UNL 1 -6.683 -5.043 4.572 1.00 0.00 O HETATM 90 C56 UNL 1 -4.585 -5.154 3.300 1.00 0.00 C HETATM 91 O35 UNL 1 -4.548 -6.517 3.657 1.00 0.00 O HETATM 92 C57 UNL 1 -3.649 -4.522 2.547 1.00 0.00 C HETATM 93 O36 UNL 1 -2.596 -5.322 2.126 1.00 0.00 O HETATM 94 C58 UNL 1 -5.280 -1.123 2.395 1.00 0.00 C HETATM 95 O37 UNL 1 -5.185 -0.736 3.735 1.00 0.00 O HETATM 96 O38 UNL 1 -5.617 0.096 2.111 1.00 0.00 O HETATM 97 C59 UNL 1 -6.527 0.896 1.316 1.00 0.00 C HETATM 98 C60 UNL 1 -7.929 0.803 1.842 1.00 0.00 C HETATM 99 O39 UNL 1 -8.893 1.645 1.321 1.00 0.00 O HETATM 100 C61 UNL 1 -9.443 2.865 1.516 1.00 0.00 C HETATM 101 O40 UNL 1 -8.741 3.876 0.938 1.00 0.00 O HETATM 102 C62 UNL 1 -10.647 3.334 2.200 1.00 0.00 C HETATM 103 C63 UNL 1 -10.601 4.550 2.840 1.00 0.00 C HETATM 104 C64 UNL 1 -11.694 5.146 3.454 1.00 0.00 C HETATM 105 O41 UNL 1 -11.541 6.406 4.083 1.00 0.00 O HETATM 106 C65 UNL 1 -12.886 4.494 3.435 1.00 0.00 C HETATM 107 O42 UNL 1 -13.976 5.096 4.054 1.00 0.00 O HETATM 108 C66 UNL 1 -12.994 3.238 2.796 1.00 0.00 C HETATM 109 O43 UNL 1 -14.268 2.704 2.874 1.00 0.00 O HETATM 110 C67 UNL 1 -11.935 2.664 2.201 1.00 0.00 C HETATM 111 C68 UNL 1 -11.923 1.309 1.596 1.00 0.00 C HETATM 112 C69 UNL 1 -12.620 1.043 0.458 1.00 0.00 C HETATM 113 O44 UNL 1 -13.681 1.847 0.008 1.00 0.00 O HETATM 114 C70 UNL 1 -12.351 -0.030 -0.364 1.00 0.00 C HETATM 115 O45 UNL 1 -13.090 -0.277 -1.496 1.00 0.00 O HETATM 116 C71 UNL 1 -11.320 -0.842 0.002 1.00 0.00 C HETATM 117 O46 UNL 1 -10.937 -1.967 -0.772 1.00 0.00 O HETATM 118 C72 UNL 1 -10.631 -0.561 1.154 1.00 0.00 C HETATM 119 C73 UNL 1 -10.861 0.473 2.026 1.00 0.00 C HETATM 120 C74 UNL 1 -10.135 0.535 3.249 1.00 0.00 C HETATM 121 O47 UNL 1 -10.059 1.244 4.298 1.00 0.00 O HETATM 122 O48 UNL 1 -9.184 -0.523 3.429 1.00 0.00 O HETATM 123 C75 UNL 1 -8.389 -0.587 2.166 1.00 0.00 C HETATM 124 C76 UNL 1 -9.346 -1.332 1.324 1.00 0.00 C HETATM 125 O49 UNL 1 -9.768 -2.458 2.088 1.00 0.00 O HETATM 126 C77 UNL 1 -8.868 0.668 -2.950 1.00 0.00 C HETATM 127 C78 UNL 1 -10.184 1.008 -3.145 1.00 0.00 C HETATM 128 C79 UNL 1 -10.989 0.466 -4.117 1.00 0.00 C HETATM 129 O50 UNL 1 -12.308 0.869 -4.219 1.00 0.00 O HETATM 130 C80 UNL 1 -10.500 -0.484 -4.976 1.00 0.00 C HETATM 131 O51 UNL 1 -11.292 -1.051 -5.938 1.00 0.00 O HETATM 132 C81 UNL 1 -9.175 -0.859 -4.822 1.00 0.00 C HETATM 133 O52 UNL 1 -8.688 -1.833 -5.726 1.00 0.00 O HETATM 134 C82 UNL 1 -8.400 -0.304 -3.849 1.00 0.00 C HETATM 135 H1 UNL 1 -6.312 2.033 -0.366 1.00 0.00 H HETATM 136 H2 UNL 1 -5.070 0.763 -1.742 1.00 0.00 H HETATM 137 H3 UNL 1 -4.218 1.182 -0.306 1.00 0.00 H HETATM 138 H4 UNL 1 -1.263 -1.489 -1.449 1.00 0.00 H HETATM 139 H5 UNL 1 4.938 0.797 -1.425 1.00 0.00 H HETATM 140 H6 UNL 1 6.160 2.694 1.019 1.00 0.00 H HETATM 141 H7 UNL 1 5.239 4.752 -0.236 1.00 0.00 H HETATM 142 H8 UNL 1 5.932 4.014 -1.634 1.00 0.00 H HETATM 143 H9 UNL 1 8.805 7.541 -0.081 1.00 0.00 H HETATM 144 H10 UNL 1 9.919 9.411 -0.783 1.00 0.00 H HETATM 145 H11 UNL 1 12.971 8.383 -2.020 1.00 0.00 H HETATM 146 H12 UNL 1 13.102 3.840 -1.708 1.00 0.00 H HETATM 147 H13 UNL 1 10.327 0.019 -1.286 1.00 0.00 H HETATM 148 H14 UNL 1 13.204 -0.869 0.537 1.00 0.00 H HETATM 149 H15 UNL 1 14.158 0.636 1.339 1.00 0.00 H HETATM 150 H16 UNL 1 13.658 3.815 1.360 1.00 0.00 H HETATM 151 H17 UNL 1 6.008 1.765 -1.889 1.00 0.00 H HETATM 152 H18 UNL 1 6.925 -0.195 -1.236 1.00 0.00 H HETATM 153 H19 UNL 1 10.174 -0.104 3.520 1.00 0.00 H HETATM 154 H20 UNL 1 12.380 -2.600 4.842 1.00 0.00 H HETATM 155 H21 UNL 1 11.729 -5.185 2.880 1.00 0.00 H HETATM 156 H22 UNL 1 10.535 -5.474 1.423 1.00 0.00 H HETATM 157 H23 UNL 1 5.358 -3.475 -1.415 1.00 0.00 H HETATM 158 H24 UNL 1 5.660 -4.538 -3.482 1.00 0.00 H HETATM 159 H25 UNL 1 8.996 -4.948 -3.845 1.00 0.00 H HETATM 160 H26 UNL 1 11.073 -3.838 -1.506 1.00 0.00 H HETATM 161 H27 UNL 1 5.778 0.989 1.345 1.00 0.00 H HETATM 162 H28 UNL 1 2.264 -0.057 -4.300 1.00 0.00 H HETATM 163 H29 UNL 1 0.231 -2.169 -6.446 1.00 0.00 H HETATM 164 H30 UNL 1 -1.124 -4.263 -4.371 1.00 0.00 H HETATM 165 H31 UNL 1 -0.918 -4.500 -2.466 1.00 0.00 H HETATM 166 H32 UNL 1 1.869 -3.011 1.515 1.00 0.00 H HETATM 167 H33 UNL 1 -0.451 -3.805 3.727 1.00 0.00 H HETATM 168 H34 UNL 1 -6.628 -2.601 3.874 1.00 0.00 H HETATM 169 H35 UNL 1 -6.649 -6.025 4.853 1.00 0.00 H HETATM 170 H36 UNL 1 -3.819 -7.123 3.356 1.00 0.00 H HETATM 171 H37 UNL 1 -2.444 -6.253 2.339 1.00 0.00 H HETATM 172 H38 UNL 1 -6.259 1.964 1.773 1.00 0.00 H HETATM 173 H39 UNL 1 -7.855 1.239 2.966 1.00 0.00 H HETATM 174 H40 UNL 1 -9.685 5.164 2.918 1.00 0.00 H HETATM 175 H41 UNL 1 -12.392 6.778 4.523 1.00 0.00 H HETATM 176 H42 UNL 1 -14.863 4.611 4.042 1.00 0.00 H HETATM 177 H43 UNL 1 -14.474 1.809 2.504 1.00 0.00 H HETATM 178 H44 UNL 1 -14.216 1.671 -0.792 1.00 0.00 H HETATM 179 H45 UNL 1 -12.968 -1.007 -2.143 1.00 0.00 H HETATM 180 H46 UNL 1 -11.468 -2.149 -1.598 1.00 0.00 H HETATM 181 H47 UNL 1 -7.579 -1.246 2.419 1.00 0.00 H HETATM 182 H48 UNL 1 -9.009 -1.751 0.372 1.00 0.00 H HETATM 183 H49 UNL 1 -10.495 -2.219 2.720 1.00 0.00 H HETATM 184 H50 UNL 1 -10.579 1.762 -2.458 1.00 0.00 H HETATM 185 H51 UNL 1 -12.667 1.675 -3.743 1.00 0.00 H HETATM 186 H52 UNL 1 -11.197 -1.585 -6.725 1.00 0.00 H HETATM 187 H53 UNL 1 -7.700 -2.045 -5.588 1.00 0.00 H HETATM 188 H54 UNL 1 -7.362 -0.618 -3.741 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 126 CONECT 3 4 CONECT 4 5 97 135 CONECT 5 6 136 137 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 84 CONECT 10 11 138 CONECT 11 12 80 80 CONECT 12 13 CONECT 13 14 78 78 CONECT 14 15 73 73 CONECT 15 16 16 17 CONECT 17 18 CONECT 18 19 72 139 CONECT 19 20 CONECT 20 21 46 140 CONECT 21 22 141 142 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 26 33 CONECT 26 27 143 CONECT 27 28 29 29 CONECT 28 144 CONECT 29 30 31 CONECT 30 145 CONECT 31 32 33 33 CONECT 32 146 CONECT 33 34 CONECT 34 35 35 41 CONECT 35 36 43 CONECT 36 37 37 147 CONECT 37 38 39 CONECT 38 148 CONECT 39 40 41 41 CONECT 40 149 CONECT 41 42 CONECT 42 150 CONECT 43 44 44 45 CONECT 45 46 CONECT 46 47 151 CONECT 47 48 72 152 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 52 59 CONECT 52 53 153 CONECT 53 54 55 55 CONECT 54 154 CONECT 55 56 57 CONECT 56 155 CONECT 57 58 59 59 CONECT 58 156 CONECT 59 60 CONECT 60 61 67 67 CONECT 61 62 62 69 CONECT 62 63 157 CONECT 63 64 65 65 CONECT 64 158 CONECT 65 66 67 CONECT 66 159 CONECT 67 68 CONECT 68 160 CONECT 69 70 70 71 CONECT 71 72 CONECT 72 161 CONECT 73 74 162 CONECT 74 75 76 76 CONECT 75 163 CONECT 76 77 78 CONECT 77 164 CONECT 78 79 CONECT 79 165 CONECT 80 81 82 CONECT 81 166 CONECT 82 83 84 84 CONECT 83 167 CONECT 84 85 CONECT 85 86 86 92 CONECT 86 87 94 CONECT 87 88 88 168 CONECT 88 89 90 CONECT 89 169 CONECT 90 91 92 92 CONECT 91 170 CONECT 92 93 CONECT 93 171 CONECT 94 95 95 96 CONECT 96 97 CONECT 97 98 172 CONECT 98 99 123 173 CONECT 99 100 CONECT 100 101 101 102 CONECT 102 103 103 110 CONECT 103 104 174 CONECT 104 105 106 106 CONECT 105 175 CONECT 106 107 108 CONECT 107 176 CONECT 108 109 110 110 CONECT 109 177 CONECT 110 111 CONECT 111 112 119 119 CONECT 112 113 114 114 CONECT 113 178 CONECT 114 115 116 CONECT 115 179 CONECT 116 117 118 118 CONECT 117 180 CONECT 118 119 124 CONECT 119 120 CONECT 120 121 121 122 CONECT 122 123 CONECT 123 124 181 CONECT 124 125 182 CONECT 125 183 CONECT 126 127 127 134 CONECT 127 128 184 CONECT 128 129 130 130 CONECT 129 185 CONECT 130 131 132 CONECT 131 186 CONECT 132 133 134 134 CONECT 133 187 CONECT 134 188 END SMILES for HMDB0039254 (Heterophylliin C)OC1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)OC3OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC34)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0039254 (Heterophylliin C)InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2 3D Structure for HMDB0039254 (Heterophylliin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H54O52 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1871.275 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1870.158112072 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 135308-98-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)OC3OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC34)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106)125-65-21(9-30(91)51(99)64(65)112)80(121)134-82-71-70(132-77(118)17-6-27(88)47(95)55(103)36(17)37-18(79(120)133-71)7-28(89)48(96)56(37)104)67-33(127-82)12-124-73(114)14-3-24(85)45(93)53(101)34(14)35-15(76(117)129-67)4-25(86)46(94)54(35)102/h1-10,32-33,62,66-71,82-112H,11-12H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WUZNCOSZTLIRDF-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzene and substituted derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Benzoic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Benzoic acid esters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB018787 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752589 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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